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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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-5bc544e8/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5bc544e8/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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.210570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459353 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.432 local terms energy: -35.846663 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.705 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -93.100410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.100410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.100410 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -18.954 Base-Backbone interact. energy: -0.230 local terms energy: -34.555895 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -5.745 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -98.777695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.777695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.794238 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -28.137 Base-Backbone interact. energy: -0.242 local terms energy: -30.731374 where: bonds (distance) C4'-P energy: -7.004 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -5.154 flat angles P-C4'-P energy: -4.060 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418428 (E_RNA) where: Base-Base interactions energy: -64.100 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.435 local terms energy: -37.883494 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -98.157592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.157592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.211329 (E_RNA) where: Base-Base interactions energy: -65.808 where: short stacking energy: -25.677 Base-Backbone interact. energy: -0.728 local terms energy: -31.676090 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -4.857 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -7.205 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.778077 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.023 local terms energy: -38.468082 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -96.535128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.535128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.535128 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -21.249 Base-Backbone interact. energy: -0.531 local terms energy: -34.802008 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -4.566 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: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -92.265317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.265317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.320433 (E_RNA) where: Base-Base interactions energy: -62.406 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.009 local terms energy: -29.905785 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -3.930 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -3.691 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: 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854537 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.757 local terms energy: -31.647231 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124235 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.055 local terms energy: -33.235467 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_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: 8 Temperature: 1.100000 Total energy: -105.361260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361260 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -25.686 Base-Backbone interact. energy: -0.480 local terms energy: -39.187841 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700566 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.087 local terms energy: -33.398795 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -97.269722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.269722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.399262 (E_RNA) where: Base-Base interactions energy: -64.079 where: short stacking energy: -24.621 Base-Backbone interact. energy: -0.993 local terms energy: -32.326815 where: bonds (distance) C4'-P energy: -6.457 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -92.095580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.095580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.126280 (E_RNA) where: Base-Base interactions energy: -59.553 where: short stacking energy: -23.064 Base-Backbone interact. energy: -0.000 local terms energy: -32.573072 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.723 flat angles C4'-P-C4' energy: -5.870 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -107.275972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275972 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.005 local terms energy: -37.926384 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -98.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.529963 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.074 local terms energy: -35.937921 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -100.266301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.266301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338454 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.000 local terms energy: -33.715187 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -98.564203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.564203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.564203 (E_RNA) where: Base-Base interactions energy: -71.707 where: short stacking energy: -25.528 Base-Backbone interact. energy: -0.029 local terms energy: -26.828728 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.006 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387661 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.419 local terms energy: -34.412311 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -95.897650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.897650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.105898 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -22.421 Base-Backbone interact. energy: -0.239 local terms energy: -35.695617 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.126 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.700839 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -28.379 Base-Backbone interact. energy: -2.201 local terms energy: -34.862583 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -103.739565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.739565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.765782 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -28.354 Base-Backbone interact. energy: -1.738 local terms energy: -35.256613 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.735 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -103.924564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.924564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.965089 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -28.829 Base-Backbone interact. energy: -0.002 local terms energy: -32.790723 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -6.910 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -7.881 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: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -99.000013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.000013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.000013 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -23.929 Base-Backbone interact. energy: 0.265 local terms energy: -33.974105 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -5.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -99.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254048 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.290 local terms energy: -32.357763 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243400 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -29.899 Base-Backbone interact. energy: -1.447 local terms energy: -37.256302 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -94.931512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.931512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.951599 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.000 local terms energy: -35.307463 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -4.042 flat angles P-C4'-P energy: -6.866 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -83.237585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.648659 (E_RNA) where: Base-Base interactions energy: -56.560 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.000 local terms energy: -27.088309 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -2.819 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.640506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.640506 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.335 local terms energy: -35.791442 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -105.314220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.377425 (E_RNA) where: Base-Base interactions energy: -69.687 where: short stacking energy: -26.987 Base-Backbone interact. energy: -0.031 local terms energy: -35.659320 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -2.292 tors. eta vs tors. theta energy: -8.421 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: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810047 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.018 local terms energy: -33.335790 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -105.990050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.990050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.032575 (E_RNA) where: Base-Base interactions energy: -71.249 where: short stacking energy: -30.717 Base-Backbone interact. energy: -0.000 local terms energy: -34.783592 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -101.687652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.687652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.687652 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -27.269 Base-Backbone interact. energy: -0.562 local terms energy: -35.959212 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.761731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.761731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761731 (E_RNA) where: Base-Base interactions energy: -68.649 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.306 local terms energy: -30.807300 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -7.770 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.327943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.327943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.359355 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -23.038 Base-Backbone interact. energy: -0.511 local terms energy: -35.885683 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -6.012 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.892 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: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -83.119486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.119486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.119486 (E_RNA) where: Base-Base interactions energy: -52.162 where: short stacking energy: -19.359 Base-Backbone interact. energy: 0.251 local terms energy: -31.208043 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -97.595733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.595733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.653344 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -32.603 Base-Backbone interact. energy: -0.770 local terms energy: -26.359068 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -4.168 flat angles P-C4'-P energy: -2.450 tors. eta vs tors. theta energy: -6.407 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -91.395362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.395362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.439272 (E_RNA) where: Base-Base interactions energy: -63.040 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.493 local terms energy: -27.906747 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.897 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -109.881621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.881621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.881621 (E_RNA) where: Base-Base interactions energy: -73.144 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.374 local terms energy: -36.364059 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.799 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -9.424 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -105.868932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.868932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.868932 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -25.526 Base-Backbone interact. energy: -1.243 local terms energy: -37.874590 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -108.254227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.254227 (E_RNA) where: Base-Base interactions energy: -68.849 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.681 local terms energy: -38.724522 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -4.682 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455940 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.009 local terms energy: -33.894480 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.726 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: 12 Temperature: 1.100000 Total energy: -104.416939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.416939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416939 (E_RNA) where: Base-Base interactions energy: -72.978 where: short stacking energy: -32.319 Base-Backbone interact. energy: -0.004 local terms energy: -31.434816 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.208834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.208834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.236066 (E_RNA) where: Base-Base interactions energy: -68.444 where: short stacking energy: -27.581 Base-Backbone interact. energy: -1.118 local terms energy: -32.674584 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.209 flat angles C4'-P-C4' energy: -6.066 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -100.328743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.328743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399764 (E_RNA) where: Base-Base interactions energy: -64.630 where: short stacking energy: -25.334 Base-Backbone interact. energy: -0.112 local terms energy: -35.657608 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -5.375 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -84.624519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.624519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.752870 (E_RNA) where: Base-Base interactions energy: -50.917 where: short stacking energy: -19.947 Base-Backbone interact. energy: -1.697 local terms energy: -32.138690 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.173 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -90.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.472775 (E_RNA) where: Base-Base interactions energy: -61.444 where: short stacking energy: -20.279 Base-Backbone interact. energy: -0.023 local terms energy: -29.005900 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -3.502 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: 5 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -99.560913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.605603 (E_RNA) where: Base-Base interactions energy: -66.531 where: short stacking energy: -28.544 Base-Backbone interact. energy: -0.963 local terms energy: -32.112011 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -3.793 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -5.411 tors. eta vs tors. theta energy: -9.188 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -107.759335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.816096 (E_RNA) where: Base-Base interactions energy: -72.800 where: short stacking energy: -30.436 Base-Backbone interact. energy: -0.709 local terms energy: -34.307156 where: bonds (distance) C4'-P energy: -5.552 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -105.647154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.647154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647154 (E_RNA) where: Base-Base interactions energy: -68.847 where: short stacking energy: -28.390 Base-Backbone interact. energy: -0.039 local terms energy: -36.760709 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -103.584492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.584492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757773 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -25.939 Base-Backbone interact. energy: 1.023 local terms energy: -36.108880 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -106.461080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.519998 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.072 local terms energy: -36.475196 where: bonds (distance) C4'-P energy: -5.989 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.707 flat angles P-C4'-P energy: -4.470 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -103.116805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481882 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.062 local terms energy: -34.810889 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -94.316556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.316556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.326043 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -21.384 Base-Backbone interact. energy: -0.105 local terms energy: -32.521613 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -5.850 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -100.184818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.184818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.184818 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.000 local terms energy: -31.427205 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -5.446 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -98.278380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.382508 (E_RNA) where: Base-Base interactions energy: -65.127 where: short stacking energy: -25.808 Base-Backbone interact. energy: -0.390 local terms energy: -32.865330 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -5.255 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -98.807849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.860499 (E_RNA) where: Base-Base interactions energy: -67.998 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.500 local terms energy: -30.363076 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -5.236 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -6.758 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: 5 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -83.400282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.489877 (E_RNA) where: Base-Base interactions energy: -53.982 where: short stacking energy: -21.229 Base-Backbone interact. energy: -0.100 local terms energy: -29.407425 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -7.078 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -2.154 tors. eta vs tors. theta energy: -4.218 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -110.506379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.506379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.554849 (E_RNA) where: Base-Base interactions energy: -74.377 where: short stacking energy: -31.929 Base-Backbone interact. energy: -0.034 local terms energy: -36.143610 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -5.983 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -105.811366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.811366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.914049 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -28.828 Base-Backbone interact. energy: -1.153 local terms energy: -35.780742 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -106.731604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.731604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755367 (E_RNA) where: Base-Base interactions energy: -71.973 where: short stacking energy: -33.187 Base-Backbone interact. energy: -0.000 local terms energy: -34.781871 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -4.878 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -103.379382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412064 (E_RNA) where: Base-Base interactions energy: -68.899 where: short stacking energy: -28.567 Base-Backbone interact. energy: -0.349 local terms energy: -34.164092 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -98.931092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.940428 (E_RNA) where: Base-Base interactions energy: -67.501 where: short stacking energy: -27.028 Base-Backbone interact. energy: -0.512 local terms energy: -30.927995 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -7.254 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -5.400 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: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -100.432000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.432000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440039 (E_RNA) where: Base-Base interactions energy: -69.937 where: short stacking energy: -23.282 Base-Backbone interact. energy: -0.139 local terms energy: -30.363545 where: bonds (distance) C4'-P energy: -4.836 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -5.715 tors. eta vs tors. theta energy: -5.717 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -94.286810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.286810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.286810 (E_RNA) where: Base-Base interactions energy: -61.702 where: short stacking energy: -21.468 Base-Backbone interact. energy: -0.662 local terms energy: -31.922406 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -2.829 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -96.684163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.684163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.684163 (E_RNA) where: Base-Base interactions energy: -63.477 where: short stacking energy: -23.898 Base-Backbone interact. energy: -0.239 local terms energy: -32.968457 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -6.978 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -94.938843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.938843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335789 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -25.879 Base-Backbone interact. energy: -1.306 local terms energy: -29.309066 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -5.683 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -98.139249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.221814 (E_RNA) where: Base-Base interactions energy: -67.829 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.505 local terms energy: -29.887152 where: bonds (distance) C4'-P energy: -3.928 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -5.939 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -7.801 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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -109.230288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.268639 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -29.991 Base-Backbone interact. energy: -0.955 local terms energy: -35.641417 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.414 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -9.116 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: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -105.636146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.636146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.684145 (E_RNA) where: Base-Base interactions energy: -67.855 where: short stacking energy: -26.412 Base-Backbone interact. energy: -0.365 local terms energy: -37.464165 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -6.489 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -104.672106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.672106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750082 (E_RNA) where: Base-Base interactions energy: -64.704 where: short stacking energy: -25.814 Base-Backbone interact. energy: -1.807 local terms energy: -38.238923 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.340 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -103.432708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.432708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.484446 (E_RNA) where: Base-Base interactions energy: -70.676 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.003 local terms energy: -32.806025 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -8.419 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: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -98.906881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.906881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.920613 (E_RNA) where: Base-Base interactions energy: -66.662 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.042 local terms energy: -32.216681 where: bonds (distance) C4'-P energy: -7.662 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -6.855 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: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -105.121988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.121988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.121988 (E_RNA) where: Base-Base interactions energy: -67.056 where: short stacking energy: -27.315 Base-Backbone interact. energy: -0.763 local terms energy: -37.303014 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -95.559771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.559771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.671231 (E_RNA) where: Base-Base interactions energy: -65.429 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.053 local terms energy: -30.189404 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.548 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -99.199616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.199616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.211601 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -24.238 Base-Backbone interact. energy: -1.470 local terms energy: -35.546533 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -88.224181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.224181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.284785 (E_RNA) where: Base-Base interactions energy: -61.841 where: short stacking energy: -23.453 Base-Backbone interact. energy: -0.052 local terms energy: -26.391826 where: bonds (distance) C4'-P energy: -3.317 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -7.663 flat angles P-C4'-P energy: -1.655 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -90.328210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.328210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.438755 (E_RNA) where: Base-Base interactions energy: -58.859 where: short stacking energy: -21.679 Base-Backbone interact. energy: -1.848 local terms energy: -29.732422 where: bonds (distance) C4'-P energy: -2.794 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -6.257 tors. eta vs tors. theta energy: -6.794 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -106.642127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.642127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697699 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -29.948 Base-Backbone interact. energy: -0.129 local terms energy: -37.440717 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.129 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -105.412261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.412261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.450719 (E_RNA) where: Base-Base interactions energy: -68.583 where: short stacking energy: -27.952 Base-Backbone interact. energy: -0.201 local terms energy: -36.666783 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.917 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -8.981 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -104.894634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.894634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.894634 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.101 local terms energy: -35.683574 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -3.596 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_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: -99.070411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.070411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.100146 (E_RNA) where: Base-Base interactions energy: -65.891 where: short stacking energy: -26.113 Base-Backbone interact. energy: -0.010 local terms energy: -33.199071 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -2.541 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -103.818144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.818144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.828629 (E_RNA) where: Base-Base interactions energy: -65.220 where: short stacking energy: -25.242 Base-Backbone interact. energy: -1.183 local terms energy: -37.425128 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -7.878 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: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -103.183270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.183270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.183270 (E_RNA) where: Base-Base interactions energy: -69.073 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.870 local terms energy: -33.241077 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -99.077472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.077472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.243731 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.212 local terms energy: -32.689800 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -7.833 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: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -93.669956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.756005 (E_RNA) where: Base-Base interactions energy: -61.556 where: short stacking energy: -19.363 Base-Backbone interact. energy: -0.116 local terms energy: -32.084289 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.533 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -5.144 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -95.916207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.916207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.916207 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -25.087 Base-Backbone interact. energy: -0.104 local terms energy: -31.910545 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -2.763 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -92.979615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.979615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.037409 (E_RNA) where: Base-Base interactions energy: -59.515 where: short stacking energy: -21.995 Base-Backbone interact. energy: -0.551 local terms energy: -32.971880 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -107.977841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.989393 (E_RNA) where: Base-Base interactions energy: -71.075 where: short stacking energy: -29.118 Base-Backbone interact. energy: -1.364 local terms energy: -35.550706 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.175 flat angles P-C4'-P energy: -4.761 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -104.409416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.480742 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -27.869 Base-Backbone interact. energy: -1.749 local terms energy: -37.347803 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -106.736575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736575 (E_RNA) where: Base-Base interactions energy: -73.274 where: short stacking energy: -28.174 Base-Backbone interact. energy: -0.161 local terms energy: -33.301492 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.448 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -6.148 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -104.365987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.365987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.399923 (E_RNA) where: Base-Base interactions energy: -65.498 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.928 local terms energy: -37.974355 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -100.268753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.277504 (E_RNA) where: Base-Base interactions energy: -68.195 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.044 local terms energy: -32.037939 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -5.641 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: 5 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -96.575305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.575305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.670871 (E_RNA) where: Base-Base interactions energy: -68.652 where: short stacking energy: -28.750 Base-Backbone interact. energy: -1.586 local terms energy: -26.433230 where: bonds (distance) C4'-P energy: -6.167 bonds (distance) P-C4' energy: -3.931 flat angles C4'-P-C4' energy: -4.193 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -100.223489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.223489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.251160 (E_RNA) where: Base-Base interactions energy: -68.191 where: short stacking energy: -25.196 Base-Backbone interact. energy: -0.657 local terms energy: -31.402806 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -2.574 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -96.815167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833558 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.569 local terms energy: -30.290963 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -5.972 flat angles C4'-P-C4' energy: -4.875 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -9.525 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: 17 Temperature: 1.300000 Total energy: -91.899922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.899922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.944632 (E_RNA) where: Base-Base interactions energy: -61.661 where: short stacking energy: -20.898 Base-Backbone interact. energy: -0.790 local terms energy: -29.494021 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -8.007 flat angles C4'-P-C4' energy: -5.814 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -57.606994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.606994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.907707 (E_RNA) where: Base-Base interactions energy: -31.715 where: short stacking energy: -7.808 Base-Backbone interact. energy: 0.507 local terms energy: -26.699248 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -7.119 flat angles C4'-P-C4' energy: -8.262 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -1.819 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -108.925325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925325 (E_RNA) where: Base-Base interactions energy: -71.306 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.651 local terms energy: -36.968157 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.933 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -6.063 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: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -106.051950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063435 (E_RNA) where: Base-Base interactions energy: -72.593 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.824 local terms energy: -32.646206 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -6.521 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -6.306 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: 18 Temperature: 1.000000 Total energy: -106.435731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.692220 (E_RNA) where: Base-Base interactions energy: -71.011 where: short stacking energy: -28.868 Base-Backbone interact. energy: -1.713 local terms energy: -33.968241 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.775 flat angles C4'-P-C4' energy: -4.867 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -8.391 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -100.115089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.115089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.175512 (E_RNA) where: Base-Base interactions energy: -63.511 where: short stacking energy: -24.506 Base-Backbone interact. energy: -1.491 local terms energy: -35.172828 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -6.569 tors. eta vs tors. theta energy: -4.695 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -100.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.306992 (E_RNA) where: Base-Base interactions energy: -67.996 where: short stacking energy: -26.294 Base-Backbone interact. energy: -1.129 local terms energy: -31.182201 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.741 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -101.022787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.026482 (E_RNA) where: Base-Base interactions energy: -68.502 where: short stacking energy: -28.092 Base-Backbone interact. energy: -0.004 local terms energy: -32.520502 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -4.889 flat angles C4'-P-C4' energy: -8.948 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -91.872297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.872297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.011584 (E_RNA) where: Base-Base interactions energy: -59.784 where: short stacking energy: -23.657 Base-Backbone interact. energy: 0.797 local terms energy: -33.024572 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -98.505813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.505813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505813 (E_RNA) where: Base-Base interactions energy: -70.206 where: short stacking energy: -27.578 Base-Backbone interact. energy: -0.758 local terms energy: -27.542068 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -4.404 flat angles P-C4'-P energy: -3.326 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -93.085032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.085032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.085032 (E_RNA) where: Base-Base interactions energy: -61.455 where: short stacking energy: -18.859 Base-Backbone interact. energy: -1.001 local terms energy: -30.628369 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -81.145547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.145547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.457380 (E_RNA) where: Base-Base interactions energy: -55.315 where: short stacking energy: -21.218 Base-Backbone interact. energy: -0.412 local terms energy: -25.730264 where: bonds (distance) C4'-P energy: -3.849 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -8.466 flat angles P-C4'-P energy: -3.911 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -109.192435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.192435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.192435 (E_RNA) where: Base-Base interactions energy: -73.893 where: short stacking energy: -31.904 Base-Backbone interact. energy: -0.685 local terms energy: -34.614218 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -110.389192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.544122 (E_RNA) where: Base-Base interactions energy: -70.473 where: short stacking energy: -30.411 Base-Backbone interact. energy: -1.859 local terms energy: -38.212105 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -8.811 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: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -104.593640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.593640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.604638 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -28.918 Base-Backbone interact. energy: -0.000 local terms energy: -34.503343 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -2.908 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -101.886190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.886190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.920337 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.261 local terms energy: -31.961275 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.809585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.809585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.809585 (E_RNA) where: Base-Base interactions energy: -68.230 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.784 local terms energy: -31.795336 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -96.843928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.843928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.869397 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -32.749 Base-Backbone interact. energy: 0.018 local terms energy: -30.798514 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -4.933 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -97.814134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.814134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.854190 (E_RNA) where: Base-Base interactions energy: -64.374 where: short stacking energy: -27.561 Base-Backbone interact. energy: -0.002 local terms energy: -33.477683 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -94.257518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.257518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.257518 (E_RNA) where: Base-Base interactions energy: -61.470 where: short stacking energy: -21.426 Base-Backbone interact. energy: -0.477 local terms energy: -32.310647 where: bonds (distance) C4'-P energy: -5.788 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -96.922019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.922019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.071652 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.001 local terms energy: -33.861603 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -8.620 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -89.928465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.928465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.928465 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -28.006 Base-Backbone interact. energy: -0.118 local terms energy: -21.838332 where: bonds (distance) C4'-P energy: -4.371 bonds (distance) P-C4' energy: -1.954 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -1.601 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -109.400931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.400931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.430237 (E_RNA) where: Base-Base interactions energy: -68.302 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.949 local terms energy: -40.179160 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -5.362 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -102.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.996492 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -27.192 Base-Backbone interact. energy: -1.551 local terms energy: -30.965808 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -103.971914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.971914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.042688 (E_RNA) where: Base-Base interactions energy: -67.877 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.001 local terms energy: -36.165017 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -102.272443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.328349 (E_RNA) where: Base-Base interactions energy: -69.352 where: short stacking energy: -30.198 Base-Backbone interact. energy: -1.242 local terms energy: -31.734482 where: bonds (distance) C4'-P energy: -6.098 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -6.398 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -103.461961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.461961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.483031 (E_RNA) where: Base-Base interactions energy: -67.466 where: short stacking energy: -25.797 Base-Backbone interact. energy: -0.480 local terms energy: -35.537345 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -5.304 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -105.223576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.223576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.236794 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.008 local terms energy: -37.420866 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -4.233 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -97.025561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.025561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.116513 (E_RNA) where: Base-Base interactions energy: -64.058 where: short stacking energy: -25.269 Base-Backbone interact. energy: -0.602 local terms energy: -32.456961 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -5.534 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -7.514 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: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -100.613141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.613141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.659272 (E_RNA) where: Base-Base interactions energy: -64.950 where: short stacking energy: -27.910 Base-Backbone interact. energy: -1.032 local terms energy: -34.676762 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.882 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -7.590 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -88.454784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.454784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.684027 (E_RNA) where: Base-Base interactions energy: -58.821 where: short stacking energy: -21.696 Base-Backbone interact. energy: -0.324 local terms energy: -29.538751 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -97.899635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.899635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.910479 (E_RNA) where: Base-Base interactions energy: -67.179 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.296 local terms energy: -30.435726 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -3.619 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -108.469639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.469639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.469639 (E_RNA) where: Base-Base interactions energy: -72.058 where: short stacking energy: -29.904 Base-Backbone interact. energy: -1.279 local terms energy: -35.132741 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -5.017 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: 2, replica: 3 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -102.692824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.692824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.744265 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.001 local terms energy: -35.982173 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -101.451678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.451678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.557301 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -25.800 Base-Backbone interact. energy: -1.456 local terms energy: -35.010710 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -5.356 tors. eta vs tors. theta energy: -4.392 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: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -103.252180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.252180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.252180 (E_RNA) where: Base-Base interactions energy: -67.564 where: short stacking energy: -27.682 Base-Backbone interact. energy: -0.312 local terms energy: -35.376244 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -6.484 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -99.710400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.710400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.728664 (E_RNA) where: Base-Base interactions energy: -65.108 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.600 local terms energy: -34.020849 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -5.600 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: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -104.792327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.792327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.792327 (E_RNA) where: Base-Base interactions energy: -69.629 where: short stacking energy: -28.910 Base-Backbone interact. energy: -0.160 local terms energy: -35.003911 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.062883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.062883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066845 (E_RNA) where: Base-Base interactions energy: -70.772 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.437 local terms energy: -27.857828 where: bonds (distance) C4'-P energy: -3.041 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -3.215 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.018549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.018549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.114624 (E_RNA) where: Base-Base interactions energy: -64.704 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.302 local terms energy: -30.108962 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -3.801 flat angles C4'-P-C4' energy: -8.176 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -93.759680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.759680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.822280 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -27.287 Base-Backbone interact. energy: -0.001 local terms energy: -26.000480 where: bonds (distance) C4'-P energy: -3.523 bonds (distance) P-C4' energy: -4.941 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -2.095 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -92.823600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.823600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.823600 (E_RNA) where: Base-Base interactions energy: -61.208 where: short stacking energy: -25.544 Base-Backbone interact. energy: -0.480 local terms energy: -31.136290 where: bonds (distance) C4'-P energy: -2.740 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -5.599 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: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -109.314039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.314039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.357724 (E_RNA) where: Base-Base interactions energy: -72.642 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.186 local terms energy: -36.529298 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -106.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975083 (E_RNA) where: Base-Base interactions energy: -69.263 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.217 local terms energy: -37.494602 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.202 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -105.743061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.743061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.821376 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.968 local terms energy: -34.868986 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -2.621 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -106.385119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.385119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.385119 (E_RNA) where: Base-Base interactions energy: -71.431 where: short stacking energy: -28.393 Base-Backbone interact. energy: -0.470 local terms energy: -34.483449 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -100.161036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.161036 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.000 local terms energy: -35.467577 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -4.915 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -9.248 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -99.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839479 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -29.137 Base-Backbone interact. energy: -1.108 local terms energy: -33.341494 where: bonds (distance) C4'-P energy: -5.836 bonds (distance) P-C4' energy: -7.064 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -6.475 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: 22 Temperature: 1.200000 Total energy: -99.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900072 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.214 local terms energy: -30.036464 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -4.557 flat angles C4'-P-C4' energy: -6.264 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -94.631365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.799583 (E_RNA) where: Base-Base interactions energy: -56.514 where: short stacking energy: -21.332 Base-Backbone interact. energy: -1.145 local terms energy: -37.140840 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -92.412442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.412442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.039721 (E_RNA) where: Base-Base interactions energy: -57.740 where: short stacking energy: -20.197 Base-Backbone interact. energy: -0.011 local terms energy: -35.288311 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -7.009 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -94.574576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.717849 (E_RNA) where: Base-Base interactions energy: -62.144 where: short stacking energy: -25.827 Base-Backbone interact. energy: -1.048 local terms energy: -31.526331 where: bonds (distance) C4'-P energy: -5.739 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -6.341 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: 23 Temperature: 0.900000 Total energy: -108.988899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.988899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988899 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -28.817 Base-Backbone interact. energy: -0.756 local terms energy: -37.638054 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -105.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.188553 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.010 local terms energy: -37.286722 where: bonds (distance) C4'-P energy: -5.585 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -105.483034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.483034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.483034 (E_RNA) where: Base-Base interactions energy: -71.812 where: short stacking energy: -29.896 Base-Backbone interact. energy: -1.254 local terms energy: -32.416651 where: bonds (distance) C4'-P energy: -5.232 bonds (distance) P-C4' energy: -6.032 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -103.743915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.743915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.743915 (E_RNA) where: Base-Base interactions energy: -67.752 where: short stacking energy: -26.641 Base-Backbone interact. energy: -0.457 local terms energy: -35.534762 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -107.101131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.101131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.101131 (E_RNA) where: Base-Base interactions energy: -70.040 where: short stacking energy: -25.585 Base-Backbone interact. energy: -1.125 local terms energy: -35.936167 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.940 flat angles P-C4'-P energy: -3.771 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -95.146154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.146154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.196760 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.001 local terms energy: -34.702495 where: bonds (distance) C4'-P energy: -5.635 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -7.067 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -7.572 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -96.141670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.141670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203312 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -27.230 Base-Backbone interact. energy: 0.389 local terms energy: -31.140210 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -97.178625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.178625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.193764 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -26.441 Base-Backbone interact. energy: -1.255 local terms energy: -28.712968 where: bonds (distance) C4'-P energy: -3.109 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.218 flat angles P-C4'-P energy: -4.196 tors. eta vs tors. theta energy: -7.527 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.435693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.435693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.454063 (E_RNA) where: Base-Base interactions energy: -63.072 where: short stacking energy: -20.071 Base-Backbone interact. energy: -0.008 local terms energy: -28.373559 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -5.313 flat angles C4'-P-C4' energy: -4.826 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -7.075 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: 23 Temperature: 1.350000 Total energy: -89.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.417431 (E_RNA) where: Base-Base interactions energy: -55.318 where: short stacking energy: -18.174 Base-Backbone interact. energy: -0.286 local terms energy: -33.813299 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -105.727261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.727261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.741046 (E_RNA) where: Base-Base interactions energy: -67.723 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.003 local terms energy: -38.014612 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.304 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -6.179 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -106.328244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.328244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367617 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -28.696 Base-Backbone interact. energy: -0.159 local terms energy: -35.720162 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -3.400 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -103.940506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.940506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.947312 (E_RNA) where: Base-Base interactions energy: -68.459 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.687 local terms energy: -34.801079 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -5.466 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -101.051233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.051233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.230738 (E_RNA) where: Base-Base interactions energy: -65.234 where: short stacking energy: -23.770 Base-Backbone interact. energy: -0.117 local terms energy: -35.879666 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -7.209 flat angles P-C4'-P energy: -5.151 tors. eta vs tors. theta energy: -7.383 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: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -104.223441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.223441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.258555 (E_RNA) where: Base-Base interactions energy: -73.146 where: short stacking energy: -28.929 Base-Backbone interact. energy: -0.000 local terms energy: -31.111851 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.251 flat angles C4'-P-C4' energy: -7.901 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -5.442 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: 24 Temperature: 1.150000 Total energy: -97.727589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.727589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.817374 (E_RNA) where: Base-Base interactions energy: -68.067 where: short stacking energy: -28.208 Base-Backbone interact. energy: -0.458 local terms energy: -29.293258 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.025 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -102.484578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.548995 (E_RNA) where: Base-Base interactions energy: -69.821 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.000 local terms energy: -32.727666 where: bonds (distance) C4'-P energy: -6.426 bonds (distance) P-C4' energy: -5.944 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -8.347 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -96.318319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380640 (E_RNA) where: Base-Base interactions energy: -62.313 where: short stacking energy: -26.220 Base-Backbone interact. energy: -0.386 local terms energy: -33.682030 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -8.602 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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -97.808399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.808399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821641 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -25.812 Base-Backbone interact. energy: -0.262 local terms energy: -32.866287 where: bonds (distance) C4'-P energy: -5.303 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -8.397 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -82.314426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.314426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.314426 (E_RNA) where: Base-Base interactions energy: -59.278 where: short stacking energy: -19.212 Base-Backbone interact. energy: -0.523 local terms energy: -22.514080 where: bonds (distance) C4'-P energy: -3.689 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -5.723 flat angles P-C4'-P energy: -1.465 tors. eta vs tors. theta energy: -4.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -103.298213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.298213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463239 (E_RNA) where: Base-Base interactions energy: -68.156 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.018 local terms energy: -35.289500 where: bonds (distance) C4'-P energy: -6.788 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -3.359 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -109.971669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.971669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.971669 (E_RNA) where: Base-Base interactions energy: -72.344 where: short stacking energy: -28.917 Base-Backbone interact. energy: -1.306 local terms energy: -36.321658 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -5.326 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -107.442009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.442009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464444 (E_RNA) where: Base-Base interactions energy: -67.151 where: short stacking energy: -27.344 Base-Backbone interact. energy: -1.126 local terms energy: -39.187005 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.458 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -7.473 tors. eta vs tors. theta energy: -7.506 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: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -106.974469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.984520 (E_RNA) where: Base-Base interactions energy: -74.187 where: short stacking energy: -32.243 Base-Backbone interact. energy: -0.001 local terms energy: -32.796275 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -103.542841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.542841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.642911 (E_RNA) where: Base-Base interactions energy: -69.012 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.021 local terms energy: -34.609727 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -100.660940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.660940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.735418 (E_RNA) where: Base-Base interactions energy: -64.326 where: short stacking energy: -25.336 Base-Backbone interact. energy: -1.025 local terms energy: -35.384549 where: bonds (distance) C4'-P energy: -6.121 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -98.395704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.395704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.676576 (E_RNA) where: Base-Base interactions energy: -64.987 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.916 local terms energy: -32.773467 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -4.952 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -94.017037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.017037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.100994 (E_RNA) where: Base-Base interactions energy: -63.298 where: short stacking energy: -23.346 Base-Backbone interact. energy: -0.177 local terms energy: -30.625818 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -93.779224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.779224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.858364 (E_RNA) where: Base-Base interactions energy: -62.539 where: short stacking energy: -20.908 Base-Backbone interact. energy: -0.572 local terms energy: -30.747639 where: bonds (distance) C4'-P energy: -4.574 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -7.762 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -90.606550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.606550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.709327 (E_RNA) where: Base-Base interactions energy: -61.609 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.247 local terms energy: -28.853387 where: bonds (distance) C4'-P energy: -3.735 bonds (distance) P-C4' energy: -4.940 flat angles C4'-P-C4' energy: -9.291 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -105.837257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.908130 (E_RNA) where: Base-Base interactions energy: -65.911 where: short stacking energy: -29.726 Base-Backbone interact. energy: -1.578 local terms energy: -38.418898 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -107.397433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.397433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.602959 (E_RNA) where: Base-Base interactions energy: -71.227 where: short stacking energy: -28.521 Base-Backbone interact. energy: -1.144 local terms energy: -35.231834 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -5.737 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: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -101.692494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.692494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.692494 (E_RNA) where: Base-Base interactions energy: -67.966 where: short stacking energy: -24.849 Base-Backbone interact. energy: -1.444 local terms energy: -32.283126 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.512 flat angles C4'-P-C4' energy: -6.025 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -104.443876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.443876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.443876 (E_RNA) where: Base-Base interactions energy: -71.298 where: short stacking energy: -32.568 Base-Backbone interact. energy: -0.543 local terms energy: -32.602749 where: bonds (distance) C4'-P energy: -6.310 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -5.928 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: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -101.227216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.227216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.317444 (E_RNA) where: Base-Base interactions energy: -64.895 where: short stacking energy: -29.519 Base-Backbone interact. energy: -0.386 local terms energy: -36.036952 where: bonds (distance) C4'-P energy: -5.808 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -101.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.531836 (E_RNA) where: Base-Base interactions energy: -65.984 where: short stacking energy: -27.053 Base-Backbone interact. energy: -0.553 local terms energy: -34.995351 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -8.392 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -99.330223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.330223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.463686 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -26.505 Base-Backbone interact. energy: -0.126 local terms energy: -32.897147 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -3.830 tors. eta vs tors. theta energy: -6.357 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: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -94.076381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.076381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.076381 (E_RNA) where: Base-Base interactions energy: -60.486 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.000 local terms energy: -33.590376 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -6.590 flat angles C4'-P-C4' energy: -5.119 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -84.908697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.908697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.099994 (E_RNA) where: Base-Base interactions energy: -58.659 where: short stacking energy: -23.826 Base-Backbone interact. energy: 0.725 local terms energy: -27.166077 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -5.625 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -97.022972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.022972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.055141 (E_RNA) where: Base-Base interactions energy: -64.623 where: short stacking energy: -27.535 Base-Backbone interact. energy: -1.125 local terms energy: -31.306898 where: bonds (distance) C4'-P energy: -3.266 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.109 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -105.318824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.359329 (E_RNA) where: Base-Base interactions energy: -71.057 where: short stacking energy: -30.910 Base-Backbone interact. energy: -0.615 local terms energy: -33.687528 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -2.375 tors. eta vs tors. theta energy: -8.430 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -108.487817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.487817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.487817 (E_RNA) where: Base-Base interactions energy: -70.526 where: short stacking energy: -30.137 Base-Backbone interact. energy: -1.213 local terms energy: -36.748848 where: bonds (distance) C4'-P energy: -6.466 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.049601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.049601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.049601 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -29.114 Base-Backbone interact. energy: -0.166 local terms energy: -34.927727 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -3.971 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -105.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315757 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -25.010 Base-Backbone interact. energy: -0.478 local terms energy: -37.488338 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.146 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -103.095845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.095845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.322852 (E_RNA) where: Base-Base interactions energy: -68.947 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.278 local terms energy: -34.096960 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -0.966 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -101.336661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.336661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.355786 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -23.988 Base-Backbone interact. energy: -1.314 local terms energy: -35.172304 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -6.867 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: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -104.281091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.330121 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.035 local terms energy: -35.343257 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -8.277 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: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -98.225491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.225491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.335683 (E_RNA) where: Base-Base interactions energy: -62.527 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.055 local terms energy: -35.753259 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.293 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -93.899196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.899196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.941768 (E_RNA) where: Base-Base interactions energy: -64.888 where: short stacking energy: -26.549 Base-Backbone interact. energy: -0.068 local terms energy: -28.985832 where: bonds (distance) C4'-P energy: -3.362 bonds (distance) P-C4' energy: -8.053 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -89.265882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.265882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.419358 (E_RNA) where: Base-Base interactions energy: -62.471 where: short stacking energy: -27.689 Base-Backbone interact. energy: -0.454 local terms energy: -26.494746 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -4.858 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -109.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373503 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -30.678 Base-Backbone interact. energy: -1.843 local terms energy: -34.616228 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -108.815462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.815462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.857607 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.249 local terms energy: -37.010060 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.505 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -9.160 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: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -103.490499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.490499 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -20.529 Base-Backbone interact. energy: -0.664 local terms energy: -38.778371 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -106.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.582254 (E_RNA) where: Base-Base interactions energy: -69.567 where: short stacking energy: -30.784 Base-Backbone interact. energy: -1.718 local terms energy: -35.297825 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -103.419005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.419005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419005 (E_RNA) where: Base-Base interactions energy: -63.816 where: short stacking energy: -25.752 Base-Backbone interact. energy: -0.708 local terms energy: -38.894612 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -9.619 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -90.793336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.793336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.793336 (E_RNA) where: Base-Base interactions energy: -59.433 where: short stacking energy: -23.054 Base-Backbone interact. energy: 0.881 local terms energy: -32.241410 where: bonds (distance) C4'-P energy: -3.659 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -3.637 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -99.595682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.595682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.620308 (E_RNA) where: Base-Base interactions energy: -66.004 where: short stacking energy: -27.684 Base-Backbone interact. energy: -0.052 local terms energy: -33.564447 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.591 flat angles P-C4'-P energy: -1.106 tors. eta vs tors. theta energy: -7.842 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -100.657950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.657950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.664712 (E_RNA) where: Base-Base interactions energy: -66.590 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.744 local terms energy: -33.330751 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -6.080 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -97.112349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.112349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.112349 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -24.743 Base-Backbone interact. energy: -0.494 local terms energy: -35.218144 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -3.462 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -93.233639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.233639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.308465 (E_RNA) where: Base-Base interactions energy: -63.191 where: short stacking energy: -32.188 Base-Backbone interact. energy: -0.001 local terms energy: -30.116900 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -6.249 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -106.925691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002509 (E_RNA) where: Base-Base interactions energy: -68.219 where: short stacking energy: -27.430 Base-Backbone interact. energy: -0.006 local terms energy: -38.778208 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -107.150589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150589 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -27.404 Base-Backbone interact. energy: -1.076 local terms energy: -39.198679 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -9.041 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -102.055244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.055244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.055244 (E_RNA) where: Base-Base interactions energy: -67.571 where: short stacking energy: -25.297 Base-Backbone interact. energy: -1.485 local terms energy: -32.999571 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -7.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -106.246470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.373936 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.097 local terms energy: -37.811879 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -102.414270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.414270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.444580 (E_RNA) where: Base-Base interactions energy: -66.643 where: short stacking energy: -24.524 Base-Backbone interact. energy: 0.018 local terms energy: -35.819975 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -5.410 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -97.733865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.733865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.733865 (E_RNA) where: Base-Base interactions energy: -65.013 where: short stacking energy: -26.431 Base-Backbone interact. energy: -2.337 local terms energy: -30.384200 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -5.889 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -6.913 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: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -103.085107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.085107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.085107 (E_RNA) where: Base-Base interactions energy: -68.937 where: short stacking energy: -28.784 Base-Backbone interact. energy: -0.105 local terms energy: -34.043690 where: bonds (distance) C4'-P energy: -5.862 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -9.107 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -94.246561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.246561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.249816 (E_RNA) where: Base-Base interactions energy: -61.416 where: short stacking energy: -24.202 Base-Backbone interact. energy: -1.072 local terms energy: -31.761658 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -4.292 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: 7 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -97.439821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439821 (E_RNA) where: Base-Base interactions energy: -68.846 where: short stacking energy: -27.466 Base-Backbone interact. energy: -0.007 local terms energy: -28.586688 where: bonds (distance) C4'-P energy: -6.858 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -4.970 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -3.626 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: 10, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -88.239822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.239822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.308579 (E_RNA) where: Base-Base interactions energy: -56.964 where: short stacking energy: -20.849 Base-Backbone interact. energy: -0.001 local terms energy: -31.343527 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -4.876 flat angles C4'-P-C4' energy: -5.278 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -106.572197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.572197 (E_RNA) where: Base-Base interactions energy: -69.009 where: short stacking energy: -26.562 Base-Backbone interact. energy: -0.007 local terms energy: -37.555756 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -3.882 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -106.166243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.166243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.166243 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -27.223 Base-Backbone interact. energy: -1.405 local terms energy: -35.107174 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.301 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -103.881592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.881592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.881783 (E_RNA) where: Base-Base interactions energy: -68.844 where: short stacking energy: -28.873 Base-Backbone interact. energy: -2.010 local terms energy: -33.028485 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.292 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -5.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -107.490327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.490327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.490327 (E_RNA) where: Base-Base interactions energy: -70.217 where: short stacking energy: -31.058 Base-Backbone interact. energy: -0.812 local terms energy: -36.460930 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.595 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -103.790120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.790120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.790120 (E_RNA) where: Base-Base interactions energy: -70.375 where: short stacking energy: -28.765 Base-Backbone interact. energy: -0.574 local terms energy: -32.841608 where: bonds (distance) C4'-P energy: -4.751 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.435 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -6.774 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -99.262907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.262907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.266511 (E_RNA) where: Base-Base interactions energy: -72.182 where: short stacking energy: -29.528 Base-Backbone interact. energy: -0.565 local terms energy: -26.520302 where: bonds (distance) C4'-P energy: -2.653 bonds (distance) P-C4' energy: -7.105 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -93.919680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.919680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.999372 (E_RNA) where: Base-Base interactions energy: -60.399 where: short stacking energy: -22.836 Base-Backbone interact. energy: -0.059 local terms energy: -33.541661 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.535 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -5.266 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -89.381578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.381578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.499770 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -22.488 Base-Backbone interact. energy: 0.288 local terms energy: -29.273401 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -1.748 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -50.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -53.735275 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.313 local terms energy: -20.705469 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -5.734 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: 3.996 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -96.349162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.349162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.349815 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.115 local terms energy: -31.119668 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -5.162 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -6.622 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: 31 Temperature: 0.900000 Total energy: -110.267948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.267948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.322123 (E_RNA) where: Base-Base interactions energy: -70.520 where: short stacking energy: -27.850 Base-Backbone interact. energy: -0.548 local terms energy: -39.253943 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -8.968 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -107.764785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.764785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764785 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.325 local terms energy: -37.870438 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -9.980 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -107.000420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.000420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.000420 (E_RNA) where: Base-Base interactions energy: -72.265 where: short stacking energy: -31.778 Base-Backbone interact. energy: -1.259 local terms energy: -33.475853 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -4.772 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: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -103.099400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.099400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.099400 (E_RNA) where: Base-Base interactions energy: -67.335 where: short stacking energy: -26.862 Base-Backbone interact. energy: -0.550 local terms energy: -35.214413 where: bonds (distance) C4'-P energy: -6.827 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -4.649 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -105.741082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.741082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.894280 (E_RNA) where: Base-Base interactions energy: -69.787 where: short stacking energy: -32.398 Base-Backbone interact. energy: -0.463 local terms energy: -35.644229 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -7.557 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: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -95.982023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.982023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.405336 (E_RNA) where: Base-Base interactions energy: -61.692 where: short stacking energy: -28.265 Base-Backbone interact. energy: -0.000 local terms energy: -34.713387 where: bonds (distance) C4'-P energy: -5.783 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -9.149 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -95.268253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.268253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.338894 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -22.542 Base-Backbone interact. energy: -0.029 local terms energy: -33.156860 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -3.551 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -93.329054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.329054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.468630 (E_RNA) where: Base-Base interactions energy: -60.191 where: short stacking energy: -25.849 Base-Backbone interact. energy: -1.670 local terms energy: -31.607523 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -8.496 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -55.569823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.569823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.181462 (E_RNA) where: Base-Base interactions energy: -28.539 where: short stacking energy: -15.187 Base-Backbone interact. energy: -0.001 local terms energy: -28.640814 where: bonds (distance) C4'-P energy: -5.171 bonds (distance) P-C4' energy: -9.101 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -89.306389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.306389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.404794 (E_RNA) where: Base-Base interactions energy: -63.081 where: short stacking energy: -24.189 Base-Backbone interact. energy: -0.304 local terms energy: -26.020578 where: bonds (distance) C4'-P energy: -3.237 bonds (distance) P-C4' energy: -3.628 flat angles C4'-P-C4' energy: -9.158 flat angles P-C4'-P energy: -3.242 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -110.699021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.699021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.747296 (E_RNA) where: Base-Base interactions energy: -73.712 where: short stacking energy: -32.777 Base-Backbone interact. energy: -0.240 local terms energy: -36.794871 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -104.938823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.053346 (E_RNA) where: Base-Base interactions energy: -69.531 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.006 local terms energy: -35.515721 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.687 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -7.479 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: 32 Temperature: 1.000000 Total energy: -105.418270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.418270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.455544 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -30.240 Base-Backbone interact. energy: -1.308 local terms energy: -35.985617 where: bonds (distance) C4'-P energy: -8.946 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -4.356 tors. eta vs tors. theta energy: -8.335 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -107.697486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.697486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.697486 (E_RNA) where: Base-Base interactions energy: -71.694 where: short stacking energy: -29.313 Base-Backbone interact. energy: -0.403 local terms energy: -35.600131 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -7.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -104.562087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.562087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.562087 (E_RNA) where: Base-Base interactions energy: -68.259 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.070 local terms energy: -36.232844 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.345 flat angles P-C4'-P energy: -4.970 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -96.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.310487 (E_RNA) where: Base-Base interactions energy: -63.199 where: short stacking energy: -25.968 Base-Backbone interact. energy: -0.240 local terms energy: -32.871964 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -2.067 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -100.015346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.015346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017299 (E_RNA) where: Base-Base interactions energy: -62.985 where: short stacking energy: -26.139 Base-Backbone interact. energy: 1.129 local terms energy: -38.160870 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.496 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -96.363344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.363344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.386149 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -23.805 Base-Backbone interact. energy: -0.305 local terms energy: -31.172404 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -5.250 flat angles C4'-P-C4' energy: -6.950 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -77.392408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.392408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.477367 (E_RNA) where: Base-Base interactions energy: -56.780 where: short stacking energy: -23.542 Base-Backbone interact. energy: -0.291 local terms energy: -23.406040 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -5.364 flat angles C4'-P-C4' energy: -3.510 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -1.744 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -58.326189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.326189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.377081 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.028 local terms energy: -26.587963 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -5.933 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -3.495 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 3.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -107.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.633326 (E_RNA) where: Base-Base interactions energy: -69.479 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.885 local terms energy: -37.269812 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -107.897688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897688 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -31.492 Base-Backbone interact. energy: -0.003 local terms energy: -36.039993 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.737 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -7.358 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -106.026054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.026054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.026054 (E_RNA) where: Base-Base interactions energy: -68.505 where: short stacking energy: -23.820 Base-Backbone interact. energy: -1.395 local terms energy: -36.125712 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.753 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -102.045400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.045400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.045400 (E_RNA) where: Base-Base interactions energy: -67.226 where: short stacking energy: -31.972 Base-Backbone interact. energy: -0.001 local terms energy: -34.817824 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -7.339 flat angles C4'-P-C4' energy: -6.032 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -103.255217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255217 (E_RNA) where: Base-Base interactions energy: -67.202 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.000 local terms energy: -36.053384 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.407 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -3.677 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.150000 Total energy: -97.803942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.803942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.803942 (E_RNA) where: Base-Base interactions energy: -68.959 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.629 local terms energy: -28.216406 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -4.983 flat angles P-C4'-P energy: -2.588 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -96.916669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.916669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.988730 (E_RNA) where: Base-Base interactions energy: -60.246 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.745 local terms energy: -35.997627 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.931 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -8.399 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.438769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.438769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.468042 (E_RNA) where: Base-Base interactions energy: -59.291 where: short stacking energy: -22.980 Base-Backbone interact. energy: -0.305 local terms energy: -35.872751 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -95.542838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.542838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.607431 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -22.343 Base-Backbone interact. energy: -0.000 local terms energy: -28.863305 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -84.503270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.503270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.843789 (E_RNA) where: Base-Base interactions energy: -58.219 where: short stacking energy: -22.094 Base-Backbone interact. energy: -0.117 local terms energy: -27.506929 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -3.292 tors. eta vs tors. theta energy: -3.312 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -103.896970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.896970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.935241 (E_RNA) where: Base-Base interactions energy: -71.233 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.681 local terms energy: -32.020938 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -4.179 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: 34 Temperature: 0.950000 Total energy: -105.124465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.124465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.124465 (E_RNA) where: Base-Base interactions energy: -68.703 where: short stacking energy: -26.390 Base-Backbone interact. energy: -1.307 local terms energy: -35.114523 where: bonds (distance) C4'-P energy: -5.322 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -104.415495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.415495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.502216 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.194 local terms energy: -34.454976 where: bonds (distance) C4'-P energy: -7.463 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -5.692 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -102.584871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.584871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.709970 (E_RNA) where: Base-Base interactions energy: -67.950 where: short stacking energy: -23.981 Base-Backbone interact. energy: -0.032 local terms energy: -34.727732 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -8.557 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: 34 Temperature: 1.100000 Total energy: -102.716682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.716682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.765094 (E_RNA) where: Base-Base interactions energy: -67.522 where: short stacking energy: -27.757 Base-Backbone interact. energy: -1.249 local terms energy: -33.993757 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -99.753611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.753611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.753611 (E_RNA) where: Base-Base interactions energy: -65.312 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.148 local terms energy: -34.293674 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -5.513 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -10.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -91.348654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.348654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.404659 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -22.933 Base-Backbone interact. energy: -1.173 local terms energy: -29.013793 where: bonds (distance) C4'-P energy: -5.949 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -6.313 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -5.431 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: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -95.407168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.407168 (E_RNA) where: Base-Base interactions energy: -64.817 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.004 local terms energy: -30.585985 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -6.657 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -94.974498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.974498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.031074 (E_RNA) where: Base-Base interactions energy: -61.325 where: short stacking energy: -22.792 Base-Backbone interact. energy: 0.183 local terms energy: -33.889421 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -7.059 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -91.686908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.686908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.708367 (E_RNA) where: Base-Base interactions energy: -60.709 where: short stacking energy: -21.541 Base-Backbone interact. energy: -0.534 local terms energy: -30.465717 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -108.750885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.830268 (E_RNA) where: Base-Base interactions energy: -72.663 where: short stacking energy: -30.175 Base-Backbone interact. energy: -0.646 local terms energy: -35.521575 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -108.544802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.544802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.548423 (E_RNA) where: Base-Base interactions energy: -70.107 where: short stacking energy: -28.043 Base-Backbone interact. energy: -1.447 local terms energy: -36.994772 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -5.097 tors. eta vs tors. theta energy: -7.407 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -104.603509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.603509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.603509 (E_RNA) where: Base-Base interactions energy: -69.667 where: short stacking energy: -28.744 Base-Backbone interact. energy: -0.462 local terms energy: -34.474593 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -102.502760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.502760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555443 (E_RNA) where: Base-Base interactions energy: -70.249 where: short stacking energy: -28.218 Base-Backbone interact. energy: -0.652 local terms energy: -31.654287 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -104.305809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.305809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.348534 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -24.485 Base-Backbone interact. energy: -0.006 local terms energy: -37.028044 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -5.294 flat angles P-C4'-P energy: -5.864 tors. eta vs tors. theta energy: -9.650 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: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -97.891049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.904928 (E_RNA) where: Base-Base interactions energy: -64.757 where: short stacking energy: -25.518 Base-Backbone interact. energy: -0.046 local terms energy: -33.101961 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -4.496 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -7.681 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -98.293902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.293902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.322212 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -25.128 Base-Backbone interact. energy: -1.210 local terms energy: -32.618276 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -94.321195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.321195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.536979 (E_RNA) where: Base-Base interactions energy: -61.896 where: short stacking energy: -25.364 Base-Backbone interact. energy: -0.007 local terms energy: -32.633559 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -8.744 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -81.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.035689 (E_RNA) where: Base-Base interactions energy: -58.903 where: short stacking energy: -18.038 Base-Backbone interact. energy: -0.640 local terms energy: -21.492817 where: bonds (distance) C4'-P energy: -3.585 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -2.696 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -88.820780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.840174 (E_RNA) where: Base-Base interactions energy: -59.902 where: short stacking energy: -23.583 Base-Backbone interact. energy: -0.038 local terms energy: -28.900556 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -6.234 flat angles C4'-P-C4' energy: -6.721 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -4.845 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: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -109.396451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.396451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.451199 (E_RNA) where: Base-Base interactions energy: -72.170 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.276 local terms energy: -37.004908 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.230 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -6.710 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: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -107.622424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.622424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.622424 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.705 local terms energy: -37.751570 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.756 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -5.530 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -103.193840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.193840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.221037 (E_RNA) where: Base-Base interactions energy: -68.512 where: short stacking energy: -27.684 Base-Backbone interact. energy: -1.014 local terms energy: -33.694978 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -104.602675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602675 (E_RNA) where: Base-Base interactions energy: -73.443 where: short stacking energy: -30.977 Base-Backbone interact. energy: -0.550 local terms energy: -30.609676 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -4.928 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -101.285117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.285117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.337543 (E_RNA) where: Base-Base interactions energy: -67.095 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.498 local terms energy: -33.744212 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.441 flat angles P-C4'-P energy: -1.918 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -98.173379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.173379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.176322 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -25.437 Base-Backbone interact. energy: 0.502 local terms energy: -32.917196 where: bonds (distance) C4'-P energy: -3.742 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.082 flat angles P-C4'-P energy: -4.129 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -95.945053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.221356 (E_RNA) where: Base-Base interactions energy: -62.763 where: short stacking energy: -23.555 Base-Backbone interact. energy: -0.307 local terms energy: -33.151125 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -5.189 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: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.823436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.823436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.823436 (E_RNA) where: Base-Base interactions energy: -65.880 where: short stacking energy: -26.000 Base-Backbone interact. energy: -0.696 local terms energy: -30.247274 where: bonds (distance) C4'-P energy: -3.610 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -0.862 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -94.938237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.938237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.975650 (E_RNA) where: Base-Base interactions energy: -62.078 where: short stacking energy: -26.152 Base-Backbone interact. energy: 0.329 local terms energy: -33.225772 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -8.110 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -5.295 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -90.337330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.337330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.503855 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -23.775 Base-Backbone interact. energy: -0.001 local terms energy: -30.836266 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -3.324 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -105.980991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.980991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.996968 (E_RNA) where: Base-Base interactions energy: -70.701 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.998 local terms energy: -34.298262 where: bonds (distance) C4'-P energy: -4.018 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -8.805 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: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -108.414242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.414242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.414242 (E_RNA) where: Base-Base interactions energy: -70.164 where: short stacking energy: -31.671 Base-Backbone interact. energy: -0.163 local terms energy: -38.087881 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -103.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.964895 (E_RNA) where: Base-Base interactions energy: -65.520 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.356 local terms energy: -38.088559 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -9.226 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -5.585 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -104.582760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771891 (E_RNA) where: Base-Base interactions energy: -67.668 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.026 local terms energy: -37.078393 where: bonds (distance) C4'-P energy: -7.852 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.660 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -9.060 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: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -98.552950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.552950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.583921 (E_RNA) where: Base-Base interactions energy: -71.547 where: short stacking energy: -29.176 Base-Backbone interact. energy: -0.121 local terms energy: -26.916643 where: bonds (distance) C4'-P energy: -1.606 bonds (distance) P-C4' energy: -4.202 flat angles C4'-P-C4' energy: -8.850 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -7.626 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -101.041629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.041629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.071528 (E_RNA) where: Base-Base interactions energy: -71.342 where: short stacking energy: -27.369 Base-Backbone interact. energy: -0.006 local terms energy: -29.723750 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -2.318 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -4.099 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -92.501970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.501970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.577859 (E_RNA) where: Base-Base interactions energy: -62.460 where: short stacking energy: -22.419 Base-Backbone interact. energy: -0.664 local terms energy: -29.454132 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.269 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -2.220 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -100.355692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.355692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.373293 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.006 local terms energy: -30.661117 where: bonds (distance) C4'-P energy: -6.507 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -0.572 tors. eta vs tors. theta energy: -8.526 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -91.916412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.916412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.018073 (E_RNA) where: Base-Base interactions energy: -59.017 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.299 local terms energy: -32.702816 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -3.297 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -90.155105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.155105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.204026 (E_RNA) where: Base-Base interactions energy: -61.403 where: short stacking energy: -25.630 Base-Backbone interact. energy: -0.002 local terms energy: -28.798552 where: bonds (distance) C4'-P energy: -5.041 bonds (distance) P-C4' energy: -5.607 flat angles C4'-P-C4' energy: -6.776 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -6.385 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: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -109.674866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.674866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.701468 (E_RNA) where: Base-Base interactions energy: -71.963 where: short stacking energy: -29.124 Base-Backbone interact. energy: -0.006 local terms energy: -37.732531 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -8.456 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: 38 Temperature: 0.950000 Total energy: -108.326033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.326033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.326033 (E_RNA) where: Base-Base interactions energy: -73.515 where: short stacking energy: -30.603 Base-Backbone interact. energy: 0.472 local terms energy: -35.283279 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.370 flat angles P-C4'-P energy: -3.871 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -104.293017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.293017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.293017 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -27.108 Base-Backbone interact. energy: -1.772 local terms energy: -33.770755 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -7.556 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -103.850281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.850281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.850281 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -28.358 Base-Backbone interact. energy: -0.435 local terms energy: -33.356824 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -2.130 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.553133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.553133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.581446 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -28.732 Base-Backbone interact. energy: -0.239 local terms energy: -33.377784 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.698 flat angles P-C4'-P energy: -2.610 tors. eta vs tors. theta energy: -8.498 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: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -100.985366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.985366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.101833 (E_RNA) where: Base-Base interactions energy: -64.788 where: short stacking energy: -25.260 Base-Backbone interact. energy: -1.889 local terms energy: -34.425205 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.941 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -95.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.468950 (E_RNA) where: Base-Base interactions energy: -67.519 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.278 local terms energy: -27.671819 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -6.256 flat angles C4'-P-C4' energy: -5.036 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -4.165 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -88.953425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.953425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.011346 (E_RNA) where: Base-Base interactions energy: -67.356 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.000 local terms energy: -21.654915 where: bonds (distance) C4'-P energy: -4.421 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: 1.449 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -94.779219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.779219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.067856 (E_RNA) where: Base-Base interactions energy: -62.828 where: short stacking energy: -23.620 Base-Backbone interact. energy: -0.008 local terms energy: -32.231354 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -90.393912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.393912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.466946 (E_RNA) where: Base-Base interactions energy: -63.388 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.157 local terms energy: -26.922465 where: bonds (distance) C4'-P energy: -4.767 bonds (distance) P-C4' energy: -3.403 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -106.178380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.178380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221254 (E_RNA) where: Base-Base interactions energy: -71.162 where: short stacking energy: -28.896 Base-Backbone interact. energy: -0.254 local terms energy: -34.804930 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -102.203189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.203189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.203189 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -30.631 Base-Backbone interact. energy: -0.022 local terms energy: -31.479231 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -7.772 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: -5.017 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -107.802142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.802142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.821092 (E_RNA) where: Base-Base interactions energy: -71.083 where: short stacking energy: -29.757 Base-Backbone interact. energy: -1.297 local terms energy: -35.441482 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -104.234622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.234622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.322862 (E_RNA) where: Base-Base interactions energy: -69.664 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.000 local terms energy: -34.658055 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -5.080 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -94.397316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478713 (E_RNA) where: Base-Base interactions energy: -66.710 where: short stacking energy: -27.313 Base-Backbone interact. energy: -0.482 local terms energy: -27.286721 where: bonds (distance) C4'-P energy: -3.664 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -2.658 tors. eta vs tors. theta energy: -4.454 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -99.939022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.939022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.939022 (E_RNA) where: Base-Base interactions energy: -66.325 where: short stacking energy: -29.016 Base-Backbone interact. energy: -0.041 local terms energy: -33.572631 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.427 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -98.314829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.314829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.355482 (E_RNA) where: Base-Base interactions energy: -65.765 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.242 local terms energy: -32.349070 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.062 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -96.553538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.553538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.553538 (E_RNA) where: Base-Base interactions energy: -62.970 where: short stacking energy: -25.381 Base-Backbone interact. energy: -0.036 local terms energy: -33.546918 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -5.332 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -96.438178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.474653 (E_RNA) where: Base-Base interactions energy: -66.552 where: short stacking energy: -26.237 Base-Backbone interact. energy: -0.503 local terms energy: -29.420200 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -2.236 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -95.741087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.741087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962830 (E_RNA) where: Base-Base interactions energy: -61.903 where: short stacking energy: -26.156 Base-Backbone interact. energy: -0.118 local terms energy: -33.942445 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -1.786 tors. eta vs tors. theta energy: -7.360 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: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -107.081696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.081696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.098742 (E_RNA) where: Base-Base interactions energy: -70.568 where: short stacking energy: -29.988 Base-Backbone interact. energy: 1.085 local terms energy: -37.615707 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -108.397082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.397082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.400229 (E_RNA) where: Base-Base interactions energy: -70.380 where: short stacking energy: -28.110 Base-Backbone interact. energy: -0.599 local terms energy: -37.421316 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -9.242 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -8.366 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: 40 Temperature: 1.000000 Total energy: -105.155773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155773 (E_RNA) where: Base-Base interactions energy: -70.549 where: short stacking energy: -28.406 Base-Backbone interact. energy: -1.304 local terms energy: -33.302440 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -5.821 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -103.593447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.593447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.593447 (E_RNA) where: Base-Base interactions energy: -70.327 where: short stacking energy: -25.585 Base-Backbone interact. energy: -0.008 local terms energy: -33.258710 where: bonds (distance) C4'-P energy: -6.643 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.052 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -9.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -99.794379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.794379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.840828 (E_RNA) where: Base-Base interactions energy: -67.070 where: short stacking energy: -25.537 Base-Backbone interact. energy: -0.001 local terms energy: -32.770443 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -7.128 flat angles P-C4'-P energy: -5.349 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -91.067586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.067586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.083642 (E_RNA) where: Base-Base interactions energy: -60.646 where: short stacking energy: -22.204 Base-Backbone interact. energy: -0.002 local terms energy: -30.435809 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -100.230761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230761 (E_RNA) where: Base-Base interactions energy: -69.342 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.950 local terms energy: -29.939359 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -6.744 flat angles C4'-P-C4' energy: -4.821 flat angles P-C4'-P energy: -5.991 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -102.976125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.976125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.976125 (E_RNA) where: Base-Base interactions energy: -70.121 where: short stacking energy: -29.776 Base-Backbone interact. energy: -0.421 local terms energy: -32.433495 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.347 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -97.073897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.073897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.197409 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -28.890 Base-Backbone interact. energy: 0.020 local terms energy: -33.211841 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -4.247 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -94.021914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.021914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.021914 (E_RNA) where: Base-Base interactions energy: -62.283 where: short stacking energy: -23.235 Base-Backbone interact. energy: -0.687 local terms energy: -31.052404 where: bonds (distance) C4'-P energy: -5.987 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -5.617 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -6.511 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: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.798789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.798789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.798789 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.009 local terms energy: -36.714453 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -6.162 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -106.463599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.463599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.463599 (E_RNA) where: Base-Base interactions energy: -69.005 where: short stacking energy: -29.789 Base-Backbone interact. energy: -1.007 local terms energy: -36.451451 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.561 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -106.478579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.605976 (E_RNA) where: Base-Base interactions energy: -72.625 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.544 local terms energy: -33.436253 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -104.974268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.974268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.007620 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.001 local terms energy: -37.672923 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -6.719 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -105.861927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.861927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.861927 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.744 local terms energy: -35.368829 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.008 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.470292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.470292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.560136 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -29.048 Base-Backbone interact. energy: -0.586 local terms energy: -31.668209 where: bonds (distance) C4'-P energy: -3.904 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -4.868 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -97.520995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.520995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.520995 (E_RNA) where: Base-Base interactions energy: -66.516 where: short stacking energy: -26.497 Base-Backbone interact. energy: -0.003 local terms energy: -31.002458 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -94.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133804 (E_RNA) where: Base-Base interactions energy: -62.464 where: short stacking energy: -23.679 Base-Backbone interact. energy: -1.148 local terms energy: -30.522148 where: bonds (distance) C4'-P energy: -4.736 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -96.375483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.375483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.486658 (E_RNA) where: Base-Base interactions energy: -59.272 where: short stacking energy: -21.084 Base-Backbone interact. energy: -0.726 local terms energy: -36.487933 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.472 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -94.339631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.339631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.391409 (E_RNA) where: Base-Base interactions energy: -65.251 where: short stacking energy: -23.037 Base-Backbone interact. energy: -0.027 local terms energy: -29.113546 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -110.107824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.107824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.115591 (E_RNA) where: Base-Base interactions energy: -74.902 where: short stacking energy: -31.953 Base-Backbone interact. energy: -1.001 local terms energy: -34.212604 where: bonds (distance) C4'-P energy: -4.404 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -8.864 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -107.065096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073057 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -30.109 Base-Backbone interact. energy: -1.000 local terms energy: -36.043004 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -106.340356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.340356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.387454 (E_RNA) where: Base-Base interactions energy: -65.956 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.050 local terms energy: -40.380598 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -105.930556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.930556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.930556 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -26.678 Base-Backbone interact. energy: -1.874 local terms energy: -33.868369 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -7.223 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -5.976 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -107.234399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.234399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.249405 (E_RNA) where: Base-Base interactions energy: -70.482 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.000 local terms energy: -36.766986 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.038 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -8.719 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -107.416746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.416746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439105 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -29.627 Base-Backbone interact. energy: -1.028 local terms energy: -33.573133 where: bonds (distance) C4'-P energy: -4.947 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -6.228 tors. eta vs tors. theta energy: -7.938 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: 42 Temperature: 1.200000 Total energy: -93.545160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.545160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.587495 (E_RNA) where: Base-Base interactions energy: -61.321 where: short stacking energy: -24.908 Base-Backbone interact. energy: -0.294 local terms energy: -31.972470 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.029 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -6.252 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: 42 Temperature: 1.250000 Total energy: -93.850462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.850462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.175937 (E_RNA) where: Base-Base interactions energy: -60.505 where: short stacking energy: -25.584 Base-Backbone interact. energy: -0.012 local terms energy: -33.658177 where: bonds (distance) C4'-P energy: -6.068 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -89.727461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.727461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.727461 (E_RNA) where: Base-Base interactions energy: -61.575 where: short stacking energy: -20.929 Base-Backbone interact. energy: 1.454 local terms energy: -29.605841 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -4.094 flat angles P-C4'-P energy: -2.937 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -89.974904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.974904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.977204 (E_RNA) where: Base-Base interactions energy: -66.130 where: short stacking energy: -24.161 Base-Backbone interact. energy: -0.114 local terms energy: -23.732929 where: bonds (distance) C4'-P energy: -5.937 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -1.218 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -110.236047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.236047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.236047 (E_RNA) where: Base-Base interactions energy: -72.035 where: short stacking energy: -27.968 Base-Backbone interact. energy: -0.031 local terms energy: -38.170264 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -7.191 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -104.518363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.518363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.526527 (E_RNA) where: Base-Base interactions energy: -69.457 where: short stacking energy: -25.122 Base-Backbone interact. energy: -0.049 local terms energy: -35.020799 where: bonds (distance) C4'-P energy: -7.190 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -3.214 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -101.369454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.369454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.626555 (E_RNA) where: Base-Base interactions energy: -63.310 where: short stacking energy: -25.839 Base-Backbone interact. energy: -0.001 local terms energy: -38.315155 where: bonds (distance) C4'-P energy: -7.149 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -7.580 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -103.475953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.475953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.476320 (E_RNA) where: Base-Base interactions energy: -70.286 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.355 local terms energy: -32.835280 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -99.458679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.458679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.458679 (E_RNA) where: Base-Base interactions energy: -65.702 where: short stacking energy: -23.679 Base-Backbone interact. energy: -1.110 local terms energy: -32.647323 where: bonds (distance) C4'-P energy: -5.373 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -4.516 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -99.914393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.914393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.945908 (E_RNA) where: Base-Base interactions energy: -63.561 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.009 local terms energy: -36.375565 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.473 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -7.622 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: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -95.480443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.480443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.480443 (E_RNA) where: Base-Base interactions energy: -64.525 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.004 local terms energy: -30.951945 where: bonds (distance) C4'-P energy: -7.211 bonds (distance) P-C4' energy: -5.121 flat angles C4'-P-C4' energy: -5.835 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -8.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -96.123071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.123071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.569299 (E_RNA) where: Base-Base interactions energy: -61.481 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.017 local terms energy: -35.071335 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -89.042371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.042371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.221509 (E_RNA) where: Base-Base interactions energy: -58.337 where: short stacking energy: -21.864 Base-Backbone interact. energy: -0.036 local terms energy: -30.848976 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -7.060 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -3.894 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -95.568529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.568529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.604822 (E_RNA) where: Base-Base interactions energy: -66.138 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.003 local terms energy: -29.463636 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -4.622 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -3.786 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -106.853880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.853880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.874228 (E_RNA) where: Base-Base interactions energy: -73.017 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.000 local terms energy: -33.856793 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -2.924 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -107.089780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.089780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.089780 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -30.693 Base-Backbone interact. energy: 0.240 local terms energy: -35.289562 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.209 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -4.882 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: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -102.161142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.161142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223650 (E_RNA) where: Base-Base interactions energy: -68.957 where: short stacking energy: -29.622 Base-Backbone interact. energy: -0.010 local terms energy: -33.256787 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -3.116 tors. eta vs tors. theta energy: -5.103 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -96.638759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.638759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.810083 (E_RNA) where: Base-Base interactions energy: -64.031 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.000 local terms energy: -32.778698 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -4.871 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -102.067372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.067372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.155553 (E_RNA) where: Base-Base interactions energy: -69.504 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.579 local terms energy: -32.072719 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -5.502 flat angles C4'-P-C4' energy: -7.447 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -93.517004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.517004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.630334 (E_RNA) where: Base-Base interactions energy: -62.928 where: short stacking energy: -26.620 Base-Backbone interact. energy: -0.963 local terms energy: -29.738735 where: bonds (distance) C4'-P energy: -3.845 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.751200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.751200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.761824 (E_RNA) where: Base-Base interactions energy: -66.144 where: short stacking energy: -24.815 Base-Backbone interact. energy: -1.500 local terms energy: -31.117165 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -3.634 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -99.460427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.460427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.463142 (E_RNA) where: Base-Base interactions energy: -69.206 where: short stacking energy: -28.807 Base-Backbone interact. energy: -1.129 local terms energy: -29.128588 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -3.504 tors. eta vs tors. theta energy: -6.571 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: 44 Temperature: 1.300000 Total energy: -99.915962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.915962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032030 (E_RNA) where: Base-Base interactions energy: -65.925 where: short stacking energy: -27.019 Base-Backbone interact. energy: -0.001 local terms energy: -34.106280 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -4.269 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -93.232186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.232186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.235658 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -30.231 Base-Backbone interact. energy: -1.265 local terms energy: -23.425103 where: bonds (distance) C4'-P energy: -3.870 bonds (distance) P-C4' energy: -4.607 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -3.343 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -107.394450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.394450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.418842 (E_RNA) where: Base-Base interactions energy: -74.667 where: short stacking energy: -32.799 Base-Backbone interact. energy: -1.004 local terms energy: -31.746990 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -4.871 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: 45 Temperature: 0.950000 Total energy: -105.344771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.344771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.374453 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.771 local terms energy: -34.152464 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -6.762 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: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -110.310718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.310718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310718 (E_RNA) where: Base-Base interactions energy: -71.108 where: short stacking energy: -30.222 Base-Backbone interact. energy: -0.180 local terms energy: -39.022801 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -9.530 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -104.656936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.656936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.656936 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -27.142 Base-Backbone interact. energy: -1.424 local terms energy: -34.960320 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -7.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -103.186110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.186110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.243849 (E_RNA) where: Base-Base interactions energy: -69.868 where: short stacking energy: -26.945 Base-Backbone interact. energy: -0.345 local terms energy: -33.030995 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.746 flat angles C4'-P-C4' energy: -7.394 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -6.367 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.330885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.455952 (E_RNA) where: Base-Base interactions energy: -63.107 where: short stacking energy: -22.967 Base-Backbone interact. energy: -0.100 local terms energy: -34.248732 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -4.478 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -94.974974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.974974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.422485 (E_RNA) where: Base-Base interactions energy: -59.956 where: short stacking energy: -23.230 Base-Backbone interact. energy: -1.571 local terms energy: -34.895351 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -6.047 Dist. restrs. and SS energy: 1.448 (S_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: 45 Temperature: 1.250000 Total energy: -89.491744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.491744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.706388 (E_RNA) where: Base-Base interactions energy: -57.534 where: short stacking energy: -26.851 Base-Backbone interact. energy: -0.006 local terms energy: -32.165836 where: bonds (distance) C4'-P energy: -4.897 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -96.024739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.024739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.045915 (E_RNA) where: Base-Base interactions energy: -67.312 where: short stacking energy: -29.569 Base-Backbone interact. energy: -0.007 local terms energy: -28.726364 where: bonds (distance) C4'-P energy: -5.435 bonds (distance) P-C4' energy: -2.103 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -90.998337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.998337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026174 (E_RNA) where: Base-Base interactions energy: -59.079 where: short stacking energy: -20.942 Base-Backbone interact. energy: -0.406 local terms energy: -31.540891 where: bonds (distance) C4'-P energy: -4.028 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -109.193173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.193173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.228920 (E_RNA) where: Base-Base interactions energy: -69.844 where: short stacking energy: -30.682 Base-Backbone interact. energy: -1.488 local terms energy: -37.897228 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.160 flat angles P-C4'-P energy: -6.320 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -103.646083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.646083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.686566 (E_RNA) where: Base-Base interactions energy: -70.320 where: short stacking energy: -24.369 Base-Backbone interact. energy: -0.001 local terms energy: -33.366193 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -5.785 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -104.793540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.809752 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -28.097 Base-Backbone interact. energy: -0.836 local terms energy: -35.741285 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -98.871134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.871134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.884261 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.042 local terms energy: -31.910495 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -2.055 tors. eta vs tors. theta energy: -5.350 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -100.218774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.218774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.247997 (E_RNA) where: Base-Base interactions energy: -65.199 where: short stacking energy: -27.149 Base-Backbone interact. energy: -1.219 local terms energy: -33.830872 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -5.699 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -99.274372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.274372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.315548 (E_RNA) where: Base-Base interactions energy: -66.273 where: short stacking energy: -25.706 Base-Backbone interact. energy: -0.795 local terms energy: -32.247870 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -103.412008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.412008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537486 (E_RNA) where: Base-Base interactions energy: -69.052 where: short stacking energy: -29.705 Base-Backbone interact. energy: -0.346 local terms energy: -34.138998 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -5.233 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -99.974666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.974666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.052590 (E_RNA) where: Base-Base interactions energy: -63.464 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.394 local terms energy: -36.194845 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.675 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -7.684 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: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -96.924284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.924284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.936263 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.012 local terms energy: -33.241070 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -4.514 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -85.523356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.523356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.546568 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -20.534 Base-Backbone interact. energy: -0.784 local terms energy: -30.185575 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -108.844153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.878230 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -30.377 Base-Backbone interact. energy: -2.044 local terms energy: -37.383696 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -9.189 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: 47 Temperature: 0.950000 Total energy: -104.090275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.090275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090275 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -28.153 Base-Backbone interact. energy: -0.055 local terms energy: -34.565546 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.057 flat angles C4'-P-C4' energy: -7.076 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -107.235539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.235539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.235539 (E_RNA) where: Base-Base interactions energy: -71.973 where: short stacking energy: -31.000 Base-Backbone interact. energy: -0.246 local terms energy: -35.016196 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -6.329 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -105.165659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.165659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.168519 (E_RNA) where: Base-Base interactions energy: -68.816 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.000 local terms energy: -36.352717 where: bonds (distance) C4'-P energy: -6.574 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -7.305 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -102.283637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.283637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.284506 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.967 local terms energy: -35.060287 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.520 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.259 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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -105.927823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.927823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.927823 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -28.052 Base-Backbone interact. energy: -1.657 local terms energy: -34.202061 where: bonds (distance) C4'-P energy: -7.174 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -98.083464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.083464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.111438 (E_RNA) where: Base-Base interactions energy: -66.222 where: short stacking energy: -23.680 Base-Backbone interact. energy: -0.275 local terms energy: -31.614548 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -7.044 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -6.084 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -94.677325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.677325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.677325 (E_RNA) where: Base-Base interactions energy: -63.132 where: short stacking energy: -24.048 Base-Backbone interact. energy: -0.779 local terms energy: -30.765804 where: bonds (distance) C4'-P energy: -6.211 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -91.375852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.375852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.831235 (E_RNA) where: Base-Base interactions energy: -54.421 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.313 local terms energy: -37.097510 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -2.443 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -87.303490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.303490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.384412 (E_RNA) where: Base-Base interactions energy: -55.797 where: short stacking energy: -21.536 Base-Backbone interact. energy: -0.506 local terms energy: -32.081701 where: bonds (distance) C4'-P energy: -5.610 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -107.941546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.941546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.941546 (E_RNA) where: Base-Base interactions energy: -69.392 where: short stacking energy: -29.514 Base-Backbone interact. energy: -0.785 local terms energy: -37.765027 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -3.222 tors. eta vs tors. theta energy: -9.743 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -110.290454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.319296 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -28.586 Base-Backbone interact. energy: -1.072 local terms energy: -36.588493 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -105.700229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.700229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.704974 (E_RNA) where: Base-Base interactions energy: -66.492 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.705 local terms energy: -38.508102 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: -6.779 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -106.973359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.973359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.973359 (E_RNA) where: Base-Base interactions energy: -70.920 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.764 local terms energy: -35.289405 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -7.056 Dist. restrs. and SS energy: 0.000 (S_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: 48 Temperature: 1.100000 Total energy: -99.647088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.647088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.647088 (E_RNA) where: Base-Base interactions energy: -66.796 where: short stacking energy: -26.793 Base-Backbone interact. energy: -0.000 local terms energy: -32.851155 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.309 flat angles P-C4'-P energy: -3.419 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -101.576591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.576591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.637732 (E_RNA) where: Base-Base interactions energy: -68.639 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.070 local terms energy: -32.928178 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -6.079 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -97.676054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.676054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.676054 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.221 local terms energy: -32.054676 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.792818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.792818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.825900 (E_RNA) where: Base-Base interactions energy: -66.809 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.356 local terms energy: -29.660450 where: bonds (distance) C4'-P energy: -5.117 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -8.077 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -98.191798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.191798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.234470 (E_RNA) where: Base-Base interactions energy: -60.477 where: short stacking energy: -23.956 Base-Backbone interact. energy: -1.291 local terms energy: -36.466327 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -9.081 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -90.674613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.674613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.704896 (E_RNA) where: Base-Base interactions energy: -60.150 where: short stacking energy: -22.861 Base-Backbone interact. energy: -0.021 local terms energy: -30.533386 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -4.160 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -5.529 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -107.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426202 (E_RNA) where: Base-Base interactions energy: -67.638 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.053 local terms energy: -39.735424 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -8.469 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: 49 Temperature: 0.950000 Total energy: -103.393466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.393466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419828 (E_RNA) where: Base-Base interactions energy: -71.714 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.007 local terms energy: -31.699174 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -4.482 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -104.579696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.579696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612678 (E_RNA) where: Base-Base interactions energy: -66.802 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.461 local terms energy: -37.349415 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -106.077314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.077314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296188 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.398 local terms energy: -34.633891 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -101.605616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.605616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631454 (E_RNA) where: Base-Base interactions energy: -73.348 where: short stacking energy: -28.094 Base-Backbone interact. energy: 1.323 local terms energy: -29.605946 where: bonds (distance) C4'-P energy: -4.053 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -3.782 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -99.292906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.292906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525178 (E_RNA) where: Base-Base interactions energy: -62.101 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.176 local terms energy: -37.247566 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.802 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -92.040680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.040680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.040680 (E_RNA) where: Base-Base interactions energy: -62.793 where: short stacking energy: -21.996 Base-Backbone interact. energy: -0.614 local terms energy: -28.634147 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -4.904 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -95.020919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.020919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.020919 (E_RNA) where: Base-Base interactions energy: -65.025 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.080 local terms energy: -29.915925 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -6.353 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -88.001635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.001635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.158716 (E_RNA) where: Base-Base interactions energy: -62.755 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.265 local terms energy: -25.138522 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -2.702 flat angles C4'-P-C4' energy: -2.027 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -90.086285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.086285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.247097 (E_RNA) where: Base-Base interactions energy: -65.009 where: short stacking energy: -27.817 Base-Backbone interact. energy: -0.021 local terms energy: -25.216502 where: bonds (distance) C4'-P energy: -5.062 bonds (distance) P-C4' energy: -2.601 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -110.066114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.066114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086957 (E_RNA) where: Base-Base interactions energy: -73.390 where: short stacking energy: -29.122 Base-Backbone interact. energy: -1.147 local terms energy: -35.550895 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.023 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -5.728 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -108.803373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.803373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.803373 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -30.512 Base-Backbone interact. energy: -1.039 local terms energy: -34.215662 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -6.971 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -102.342167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.342167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.364572 (E_RNA) where: Base-Base interactions energy: -69.772 where: short stacking energy: -30.532 Base-Backbone interact. energy: -0.002 local terms energy: -32.591356 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -5.488 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -9.320 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: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -104.397729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.440685 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -28.238 Base-Backbone interact. energy: -0.475 local terms energy: -33.242608 where: bonds (distance) C4'-P energy: -6.246 bonds (distance) P-C4' energy: -6.842 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -100.342235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.342235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.342235 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.755 local terms energy: -31.338123 where: bonds (distance) C4'-P energy: -2.459 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -101.523934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523934 (E_RNA) where: Base-Base interactions energy: -68.593 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.979 local terms energy: -31.951583 where: bonds (distance) C4'-P energy: -6.561 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -5.373 flat angles P-C4'-P energy: -3.712 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: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -93.011971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.011971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.185249 (E_RNA) where: Base-Base interactions energy: -63.512 where: short stacking energy: -27.927 Base-Backbone interact. energy: -0.073 local terms energy: -29.601140 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -5.353 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -6.021 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: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -95.985561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.985561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.139976 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.720 local terms energy: -32.192309 where: bonds (distance) C4'-P energy: -6.023 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -96.371494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.371494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395535 (E_RNA) where: Base-Base interactions energy: -62.071 where: short stacking energy: -25.256 Base-Backbone interact. energy: -0.105 local terms energy: -34.219854 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -4.359 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -101.547792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.547792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614789 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -28.812 Base-Backbone interact. energy: -0.681 local terms energy: -31.852424 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -4.769 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -9.009 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: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -104.938426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.938426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.938426 (E_RNA) where: Base-Base interactions energy: -67.200 where: short stacking energy: -27.282 Base-Backbone interact. energy: -0.188 local terms energy: -37.550676 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.042 flat angles C4'-P-C4' energy: -9.184 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -6.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -105.362744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.425451 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -28.176 Base-Backbone interact. energy: -0.377 local terms energy: -33.347974 where: bonds (distance) C4'-P energy: -6.289 bonds (distance) P-C4' energy: -6.698 flat angles C4'-P-C4' energy: -7.320 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -6.633 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -97.874507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.874507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.894732 (E_RNA) where: Base-Base interactions energy: -61.180 where: short stacking energy: -24.105 Base-Backbone interact. energy: -1.812 local terms energy: -34.902345 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -99.645663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.645663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.692697 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -25.117 Base-Backbone interact. energy: -0.339 local terms energy: -35.324642 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.738 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -99.380997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.380997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.712633 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -29.692 Base-Backbone interact. energy: 0.513 local terms energy: -30.575216 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -6.869 flat angles C4'-P-C4' energy: -6.457 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -102.955992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.978529 (E_RNA) where: Base-Base interactions energy: -68.364 where: short stacking energy: -28.657 Base-Backbone interact. energy: -0.065 local terms energy: -34.549780 where: bonds (distance) C4'-P energy: -5.042 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -8.855 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -94.706901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.706901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.753736 (E_RNA) where: Base-Base interactions energy: -62.716 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.651 local terms energy: -31.386447 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -0.897 tors. eta vs tors. theta energy: -6.660 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: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -98.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052612 (E_RNA) where: Base-Base interactions energy: -61.292 where: short stacking energy: -28.765 Base-Backbone interact. energy: -0.000 local terms energy: -37.759992 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -100.232956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.232956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.238261 (E_RNA) where: Base-Base interactions energy: -64.296 where: short stacking energy: -21.485 Base-Backbone interact. energy: -0.389 local terms energy: -35.553840 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -93.645458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.645458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.025657 (E_RNA) where: Base-Base interactions energy: -59.736 where: short stacking energy: -27.234 Base-Backbone interact. energy: -0.993 local terms energy: -33.296123 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -109.332181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332181 (E_RNA) where: Base-Base interactions energy: -75.163 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.967 local terms energy: -33.201727 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -5.846 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -108.149652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.149652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.166913 (E_RNA) where: Base-Base interactions energy: -73.997 where: short stacking energy: -29.967 Base-Backbone interact. energy: -0.001 local terms energy: -34.168664 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -5.166 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -101.319429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.319429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.646252 (E_RNA) where: Base-Base interactions energy: -69.762 where: short stacking energy: -31.238 Base-Backbone interact. energy: -1.117 local terms energy: -30.767302 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -4.651 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -105.437898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529930 (E_RNA) where: Base-Base interactions energy: -68.507 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.420 local terms energy: -36.603416 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.039 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -107.482359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.482359 (E_RNA) where: Base-Base interactions energy: -70.415 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.955 local terms energy: -36.112336 where: bonds (distance) C4'-P energy: -5.050 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -99.869691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.869691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.921933 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -28.649 Base-Backbone interact. energy: -0.004 local terms energy: -29.641787 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -8.357 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -0.071 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -91.438204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.438204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.438204 (E_RNA) where: Base-Base interactions energy: -59.064 where: short stacking energy: -24.043 Base-Backbone interact. energy: -0.350 local terms energy: -32.023716 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: 0.567 tors. eta vs tors. theta energy: -8.352 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -68.494089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.494089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.996630 (E_RNA) where: Base-Base interactions energy: -44.301 where: short stacking energy: -17.331 Base-Backbone interact. energy: -0.100 local terms energy: -31.595511 where: bonds (distance) C4'-P energy: -5.228 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -8.600 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -95.786072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.786072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.812059 (E_RNA) where: Base-Base interactions energy: -61.598 where: short stacking energy: -21.700 Base-Backbone interact. energy: -0.911 local terms energy: -33.303242 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.040 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -5.398 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -91.396158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.396158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.471046 (E_RNA) where: Base-Base interactions energy: -59.247 where: short stacking energy: -21.145 Base-Backbone interact. energy: -0.977 local terms energy: -31.246474 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -5.576 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -110.447914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.447914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.447914 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -29.505 Base-Backbone interact. energy: -1.222 local terms energy: -36.423738 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.879 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -107.243054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.321746 (E_RNA) where: Base-Base interactions energy: -69.293 where: short stacking energy: -28.005 Base-Backbone interact. energy: -0.100 local terms energy: -37.928657 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -7.389 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -104.759221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.759221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.815120 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -25.340 Base-Backbone interact. energy: -0.191 local terms energy: -36.380522 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -108.541317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.541317 (E_RNA) where: Base-Base interactions energy: -70.136 where: short stacking energy: -32.016 Base-Backbone interact. energy: -0.270 local terms energy: -38.135165 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -3.223 tors. eta vs tors. theta energy: -9.956 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -98.810468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.810468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.971260 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -25.468 Base-Backbone interact. energy: -0.300 local terms energy: -34.673403 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -101.134066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.134066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.166715 (E_RNA) where: Base-Base interactions energy: -71.892 where: short stacking energy: -29.670 Base-Backbone interact. energy: -1.235 local terms energy: -28.039239 where: bonds (distance) C4'-P energy: -5.973 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -102.388308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.388308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.391442 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -25.291 Base-Backbone interact. energy: -1.102 local terms energy: -34.654130 where: bonds (distance) C4'-P energy: -5.658 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -93.305207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.305207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.767484 (E_RNA) where: Base-Base interactions energy: -62.986 where: short stacking energy: -26.898 Base-Backbone interact. energy: -0.211 local terms energy: -30.570163 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -2.268 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -8.486 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -72.066337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.066337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.722004 (E_RNA) where: Base-Base interactions energy: -44.447 where: short stacking energy: -17.960 Base-Backbone interact. energy: -0.008 local terms energy: -28.267218 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.122 flat angles P-C4'-P energy: -2.981 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -93.705867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.705867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.705867 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -24.417 Base-Backbone interact. energy: -0.023 local terms energy: -34.506984 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -4.511 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -107.291685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.291685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.291685 (E_RNA) where: Base-Base interactions energy: -70.043 where: short stacking energy: -26.704 Base-Backbone interact. energy: -0.537 local terms energy: -36.710808 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.604 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -3.981 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -111.747735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.747735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753692 (E_RNA) where: Base-Base interactions energy: -73.423 where: short stacking energy: -30.762 Base-Backbone interact. energy: -0.688 local terms energy: -37.643102 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.149 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -7.329 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.545578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.545578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.545578 (E_RNA) where: Base-Base interactions energy: -73.562 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.047 local terms energy: -32.935920 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_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: 54 Temperature: 1.050000 Total energy: -104.585714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.603835 (E_RNA) where: Base-Base interactions energy: -73.927 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.873 local terms energy: -29.803812 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -4.913 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -100.717810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.717810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.760640 (E_RNA) where: Base-Base interactions energy: -64.835 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.779 local terms energy: -35.147226 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -6.082 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -7.981 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -99.654164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.654164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.659690 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -25.912 Base-Backbone interact. energy: -0.488 local terms energy: -30.798339 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.554 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -5.579 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: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -96.409959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.409959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.426899 (E_RNA) where: Base-Base interactions energy: -61.618 where: short stacking energy: -23.317 Base-Backbone interact. energy: -0.401 local terms energy: -34.408007 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -3.617 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.237280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.237280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.237280 (E_RNA) where: Base-Base interactions energy: -60.697 where: short stacking energy: -20.907 Base-Backbone interact. energy: -0.006 local terms energy: -35.533954 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -90.510628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.510628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.549047 (E_RNA) where: Base-Base interactions energy: -63.021 where: short stacking energy: -23.960 Base-Backbone interact. energy: -1.248 local terms energy: -26.280045 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -1.571 tors. eta vs tors. theta energy: -2.177 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -84.912401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.912401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.977781 (E_RNA) where: Base-Base interactions energy: -51.399 where: short stacking energy: -19.988 Base-Backbone interact. energy: -1.010 local terms energy: -32.569135 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -6.453 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -111.810839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.810839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.851812 (E_RNA) where: Base-Base interactions energy: -73.394 where: short stacking energy: -31.362 Base-Backbone interact. energy: -0.696 local terms energy: -37.761300 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.857 flat angles P-C4'-P energy: -4.773 tors. eta vs tors. theta energy: -8.536 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -106.292363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.292363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.292363 (E_RNA) where: Base-Base interactions energy: -72.089 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.000 local terms energy: -34.202654 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.705 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -105.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.872042 (E_RNA) where: Base-Base interactions energy: -66.361 where: short stacking energy: -26.053 Base-Backbone interact. energy: -0.509 local terms energy: -39.001943 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -100.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.105656 (E_RNA) where: Base-Base interactions energy: -70.885 where: short stacking energy: -30.612 Base-Backbone interact. energy: -0.001 local terms energy: -30.219557 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.042 flat angles P-C4'-P energy: -2.003 tors. eta vs tors. theta energy: -8.138 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: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -101.388171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.388171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.388799 (E_RNA) where: Base-Base interactions energy: -66.489 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.007 local terms energy: -34.892595 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -102.025524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.025524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.054106 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -25.895 Base-Backbone interact. energy: -0.001 local terms energy: -36.373719 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -7.672 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: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -99.798869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.798869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.911729 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.005 local terms energy: -34.086963 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -4.608 tors. eta vs tors. theta energy: -7.583 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: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -93.645882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.645882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.645882 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.330 local terms energy: -31.299850 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.696 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -4.398 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -94.803500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.803500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.803500 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -22.224 Base-Backbone interact. energy: -0.166 local terms energy: -31.702044 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -5.855 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -5.648 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: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -93.209358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.209358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.341175 (E_RNA) where: Base-Base interactions energy: -59.511 where: short stacking energy: -25.563 Base-Backbone interact. energy: -1.205 local terms energy: -32.625727 where: bonds (distance) C4'-P energy: -6.281 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -107.879315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.879315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888262 (E_RNA) where: Base-Base interactions energy: -68.218 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.003 local terms energy: -39.667313 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -108.843662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.897633 (E_RNA) where: Base-Base interactions energy: -72.312 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.144 local terms energy: -36.441714 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -107.373173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.373173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.378952 (E_RNA) where: Base-Base interactions energy: -71.001 where: short stacking energy: -29.801 Base-Backbone interact. energy: -0.605 local terms energy: -35.772755 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -7.010 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -104.630108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.630108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.795800 (E_RNA) where: Base-Base interactions energy: -68.655 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.340 local terms energy: -35.801147 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.975 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -101.717490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.762295 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -28.290 Base-Backbone interact. energy: 0.362 local terms energy: -35.450028 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -96.231834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.231834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.233085 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -24.839 Base-Backbone interact. energy: -0.022 local terms energy: -29.525635 where: bonds (distance) C4'-P energy: -6.397 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.258 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -97.147155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.147155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.275168 (E_RNA) where: Base-Base interactions energy: -65.008 where: short stacking energy: -26.618 Base-Backbone interact. energy: -1.114 local terms energy: -31.152798 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.767 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -107.426651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.462028 (E_RNA) where: Base-Base interactions energy: -70.381 where: short stacking energy: -26.005 Base-Backbone interact. energy: -0.046 local terms energy: -37.035609 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.979 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -92.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.084196 (E_RNA) where: Base-Base interactions energy: -62.143 where: short stacking energy: -20.353 Base-Backbone interact. energy: -0.055 local terms energy: -30.886692 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -4.473 tors. eta vs tors. theta energy: -5.218 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -89.712979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.767153 (E_RNA) where: Base-Base interactions energy: -58.300 where: short stacking energy: -18.569 Base-Backbone interact. energy: -0.892 local terms energy: -30.575611 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -109.796730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.796730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.804824 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -28.888 Base-Backbone interact. energy: -0.363 local terms energy: -38.374781 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.949 flat angles C4'-P-C4' energy: -8.640 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.313536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.313536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.313536 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.000 local terms energy: -34.474804 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -7.872 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -106.462213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.462213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.462213 (E_RNA) where: Base-Base interactions energy: -69.634 where: short stacking energy: -29.718 Base-Backbone interact. energy: -1.995 local terms energy: -34.833168 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.432 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -100.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.233952 (E_RNA) where: Base-Base interactions energy: -65.787 where: short stacking energy: -21.572 Base-Backbone interact. energy: -0.106 local terms energy: -34.341043 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.044 flat angles P-C4'-P energy: -4.811 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -100.397366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.397366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.397366 (E_RNA) where: Base-Base interactions energy: -62.837 where: short stacking energy: -26.870 Base-Backbone interact. energy: 0.263 local terms energy: -37.822811 where: bonds (distance) C4'-P energy: -4.942 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -9.162 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -97.387470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.387470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.469658 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -28.562 Base-Backbone interact. energy: -1.200 local terms energy: -30.902773 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -4.273 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -102.828947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.828947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.908897 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -26.424 Base-Backbone interact. energy: -0.952 local terms energy: -37.579491 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -9.134 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -7.412 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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -101.433203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.433203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.438053 (E_RNA) where: Base-Base interactions energy: -66.803 where: short stacking energy: -26.882 Base-Backbone interact. energy: -1.417 local terms energy: -33.217466 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -5.937 tors. eta vs tors. theta energy: -6.956 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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -92.048627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.048627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.048627 (E_RNA) where: Base-Base interactions energy: -62.346 where: short stacking energy: -21.967 Base-Backbone interact. energy: -0.328 local terms energy: -29.374264 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -5.480 flat angles C4'-P-C4' energy: -5.021 flat angles P-C4'-P energy: -4.336 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -86.856182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.856182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.210611 (E_RNA) where: Base-Base interactions energy: -54.057 where: short stacking energy: -18.688 Base-Backbone interact. energy: -0.096 local terms energy: -33.057488 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -6.019 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -107.302748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.302748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371885 (E_RNA) where: Base-Base interactions energy: -73.713 where: short stacking energy: -32.411 Base-Backbone interact. energy: -0.657 local terms energy: -33.001538 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -3.554 tors. eta vs tors. theta energy: -7.366 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -105.616243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.616243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.616243 (E_RNA) where: Base-Base interactions energy: -69.661 where: short stacking energy: -30.852 Base-Backbone interact. energy: -0.182 local terms energy: -35.773285 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -108.493555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.493555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.542811 (E_RNA) where: Base-Base interactions energy: -73.929 where: short stacking energy: -33.553 Base-Backbone interact. energy: -0.001 local terms energy: -34.613126 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.134 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -105.473100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.473100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490386 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -31.107 Base-Backbone interact. energy: -0.003 local terms energy: -38.680762 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -7.517 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: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -98.776110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.776110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.799884 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -20.889 Base-Backbone interact. energy: -0.098 local terms energy: -35.249853 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.643 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -100.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.842642 (E_RNA) where: Base-Base interactions energy: -67.155 where: short stacking energy: -32.301 Base-Backbone interact. energy: 0.189 local terms energy: -33.876360 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -6.261 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -97.327180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.327180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.389145 (E_RNA) where: Base-Base interactions energy: -61.248 where: short stacking energy: -22.872 Base-Backbone interact. energy: -1.128 local terms energy: -35.012747 where: bonds (distance) C4'-P energy: -6.035 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -92.622742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.622742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.768935 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -28.037 Base-Backbone interact. energy: -1.081 local terms energy: -29.284817 where: bonds (distance) C4'-P energy: -5.855 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -2.768 flat angles P-C4'-P energy: -3.703 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -93.385616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.385616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.440455 (E_RNA) where: Base-Base interactions energy: -59.239 where: short stacking energy: -22.565 Base-Backbone interact. energy: -0.086 local terms energy: -34.116246 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -4.655 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: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -86.966455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.966455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.018581 (E_RNA) where: Base-Base interactions energy: -59.146 where: short stacking energy: -20.887 Base-Backbone interact. energy: -0.001 local terms energy: -27.872476 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -4.287 flat angles P-C4'-P energy: -1.580 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -109.282286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282286 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -29.327 Base-Backbone interact. energy: -0.874 local terms energy: -38.890747 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: -9.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -108.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.450511 (E_RNA) where: Base-Base interactions energy: -73.768 where: short stacking energy: -30.638 Base-Backbone interact. energy: 0.170 local terms energy: -34.852880 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -7.163 flat angles P-C4'-P energy: -5.293 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -103.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.701958 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -27.975 Base-Backbone interact. energy: -0.391 local terms energy: -32.548781 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -3.746 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.119915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.119915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.152118 (E_RNA) where: Base-Base interactions energy: -65.878 where: short stacking energy: -25.191 Base-Backbone interact. energy: -0.095 local terms energy: -37.179070 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -104.432101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.432101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.432101 (E_RNA) where: Base-Base interactions energy: -70.413 where: short stacking energy: -28.169 Base-Backbone interact. energy: -1.299 local terms energy: -32.719757 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -3.811 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -99.482851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.482851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.578664 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.042 local terms energy: -37.604413 where: bonds (distance) C4'-P energy: -7.530 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -100.953896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.953896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.984338 (E_RNA) where: Base-Base interactions energy: -72.469 where: short stacking energy: -29.971 Base-Backbone interact. energy: -0.012 local terms energy: -28.503445 where: bonds (distance) C4'-P energy: -5.668 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.445 flat angles P-C4'-P energy: -2.471 tors. eta vs tors. theta energy: -6.516 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: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -94.094605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.094605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.096903 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -22.080 Base-Backbone interact. energy: -0.797 local terms energy: -34.105153 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.644 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -7.242 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: 59 Temperature: 1.300000 Total energy: -92.337095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.337095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.442430 (E_RNA) where: Base-Base interactions energy: -62.214 where: short stacking energy: -25.845 Base-Backbone interact. energy: -0.001 local terms energy: -30.227487 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -7.609 flat angles C4'-P-C4' energy: -3.679 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -93.773906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.773906 (E_RNA) where: Base-Base interactions energy: -64.249 where: short stacking energy: -25.547 Base-Backbone interact. energy: -0.475 local terms energy: -29.049911 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -4.181 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -103.244908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.244908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.260024 (E_RNA) where: Base-Base interactions energy: -67.417 where: short stacking energy: -26.284 Base-Backbone interact. energy: -1.287 local terms energy: -34.555974 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -6.500 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -104.975846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.975846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132263 (E_RNA) where: Base-Base interactions energy: -70.714 where: short stacking energy: -29.801 Base-Backbone interact. energy: -1.692 local terms energy: -32.726704 where: bonds (distance) C4'-P energy: -5.192 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -5.071 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -101.876376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.876376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.970133 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -22.992 Base-Backbone interact. energy: -0.379 local terms energy: -37.491531 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -8.952 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -103.661729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.661729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.661729 (E_RNA) where: Base-Base interactions energy: -70.427 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.205 local terms energy: -33.029877 where: bonds (distance) C4'-P energy: -5.660 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -2.483 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -103.505457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.505457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.515754 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.016 local terms energy: -36.185169 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -8.245 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: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -101.996463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.996463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.068790 (E_RNA) where: Base-Base interactions energy: -67.925 where: short stacking energy: -27.240 Base-Backbone interact. energy: -0.983 local terms energy: -33.161137 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -5.553 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.821932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.821932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.111009 (E_RNA) where: Base-Base interactions energy: -64.036 where: short stacking energy: -25.181 Base-Backbone interact. energy: -2.017 local terms energy: -33.057471 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -4.845 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -100.572102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.671576 (E_RNA) where: Base-Base interactions energy: -66.291 where: short stacking energy: -27.477 Base-Backbone interact. energy: 0.104 local terms energy: -34.484938 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -6.276 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -92.673646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.673646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.673646 (E_RNA) where: Base-Base interactions energy: -67.015 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.060 local terms energy: -25.598345 where: bonds (distance) C4'-P energy: -4.631 bonds (distance) P-C4' energy: -6.949 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -1.593 tors. eta vs tors. theta energy: -4.704 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -91.045892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.045892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.329651 (E_RNA) where: Base-Base interactions energy: -58.966 where: short stacking energy: -23.684 Base-Backbone interact. energy: -0.021 local terms energy: -32.342353 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -3.270 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -110.107726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.107726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107726 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -30.204 Base-Backbone interact. energy: -0.005 local terms energy: -36.960823 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.359 flat angles P-C4'-P energy: -4.210 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -106.412425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.412425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529737 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -32.090 Base-Backbone interact. energy: -0.509 local terms energy: -34.296469 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -3.590 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -107.150632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.162892 (E_RNA) where: Base-Base interactions energy: -70.684 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.864 local terms energy: -35.614994 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -7.850 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: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -98.624763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.624763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.631835 (E_RNA) where: Base-Base interactions energy: -63.381 where: short stacking energy: -24.230 Base-Backbone interact. energy: -1.380 local terms energy: -33.871032 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.100 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -107.036140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.036140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.042736 (E_RNA) where: Base-Base interactions energy: -72.477 where: short stacking energy: -31.600 Base-Backbone interact. energy: -0.905 local terms energy: -33.660510 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -95.514630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.514630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.565395 (E_RNA) where: Base-Base interactions energy: -61.921 where: short stacking energy: -23.057 Base-Backbone interact. energy: -0.777 local terms energy: -32.868200 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -3.434 flat angles P-C4'-P energy: -7.845 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.976305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.976305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.994554 (E_RNA) where: Base-Base interactions energy: -61.222 where: short stacking energy: -29.717 Base-Backbone interact. energy: -0.000 local terms energy: -36.772443 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -9.426 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: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -94.169199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.169199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197704 (E_RNA) where: Base-Base interactions energy: -60.241 where: short stacking energy: -20.026 Base-Backbone interact. energy: -0.594 local terms energy: -33.362416 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.059 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -4.952 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.741999 (E_RNA) where: Base-Base interactions energy: -63.927 where: short stacking energy: -24.640 Base-Backbone interact. energy: -0.634 local terms energy: -30.181000 where: bonds (distance) C4'-P energy: -5.199 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -84.739147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.739147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.775805 (E_RNA) where: Base-Base interactions energy: -55.495 where: short stacking energy: -20.511 Base-Backbone interact. energy: -0.609 local terms energy: -28.671496 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -5.878 flat angles P-C4'-P energy: -0.291 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -110.058714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.058714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058714 (E_RNA) where: Base-Base interactions energy: -71.908 where: short stacking energy: -30.439 Base-Backbone interact. energy: -1.295 local terms energy: -36.855692 where: bonds (distance) C4'-P energy: -7.066 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -105.704802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.704802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729577 (E_RNA) where: Base-Base interactions energy: -72.046 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.297 local terms energy: -33.386483 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.265 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -1.953 tors. eta vs tors. theta energy: -7.813 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -105.051962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.051962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.078734 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -29.803 Base-Backbone interact. energy: -0.238 local terms energy: -36.632104 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.381 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -107.305759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.305759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.305759 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.122 local terms energy: -37.937595 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -101.094949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.134403 (E_RNA) where: Base-Base interactions energy: -65.385 where: short stacking energy: -26.647 Base-Backbone interact. energy: -0.664 local terms energy: -35.085587 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -102.644749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.644749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.658023 (E_RNA) where: Base-Base interactions energy: -70.316 where: short stacking energy: -29.447 Base-Backbone interact. energy: -0.180 local terms energy: -32.162152 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.311 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -2.404 tors. eta vs tors. theta energy: -7.519 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.650251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.650251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.788887 (E_RNA) where: Base-Base interactions energy: -62.008 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.299 local terms energy: -35.481763 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.790 flat angles C4'-P-C4' energy: -7.050 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -95.999747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.999747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.999747 (E_RNA) where: Base-Base interactions energy: -63.007 where: short stacking energy: -24.017 Base-Backbone interact. energy: -0.000 local terms energy: -32.992285 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: 1.158 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -93.334717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.334717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.357825 (E_RNA) where: Base-Base interactions energy: -65.934 where: short stacking energy: -25.729 Base-Backbone interact. energy: -0.003 local terms energy: -27.420612 where: bonds (distance) C4'-P energy: -6.177 bonds (distance) P-C4' energy: -4.984 flat angles C4'-P-C4' energy: -7.516 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -5.025 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: 62 Temperature: 1.350000 Total energy: -93.755042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.755042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.755042 (E_RNA) where: Base-Base interactions energy: -65.083 where: short stacking energy: -24.269 Base-Backbone interact. energy: -0.042 local terms energy: -28.629457 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -6.222 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -4.047 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: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -109.932570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.932570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002352 (E_RNA) where: Base-Base interactions energy: -71.649 where: short stacking energy: -30.186 Base-Backbone interact. energy: -1.291 local terms energy: -37.062440 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -106.844855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.844855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.901363 (E_RNA) where: Base-Base interactions energy: -71.537 where: short stacking energy: -30.786 Base-Backbone interact. energy: -1.199 local terms energy: -34.164910 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -4.639 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -98.550789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.550789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.642973 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -23.613 Base-Backbone interact. energy: -0.561 local terms energy: -31.243920 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -3.390 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -101.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717237 (E_RNA) where: Base-Base interactions energy: -65.154 where: short stacking energy: -28.661 Base-Backbone interact. energy: -0.296 local terms energy: -36.267579 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -6.383 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -104.724481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.724481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766649 (E_RNA) where: Base-Base interactions energy: -72.679 where: short stacking energy: -31.917 Base-Backbone interact. energy: -1.400 local terms energy: -30.687722 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -5.847 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -5.403 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: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.051440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.051440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.136345 (E_RNA) where: Base-Base interactions energy: -66.671 where: short stacking energy: -27.076 Base-Backbone interact. energy: -0.001 local terms energy: -36.465049 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.735 flat angles C4'-P-C4' energy: -6.913 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.618321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.618321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.618321 (E_RNA) where: Base-Base interactions energy: -63.004 where: short stacking energy: -22.311 Base-Backbone interact. energy: -1.014 local terms energy: -31.600771 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -97.645849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.645849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.651115 (E_RNA) where: Base-Base interactions energy: -68.544 where: short stacking energy: -25.341 Base-Backbone interact. energy: -0.002 local terms energy: -29.105735 where: bonds (distance) C4'-P energy: -3.134 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.619 flat angles P-C4'-P energy: -1.458 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -92.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.418412 (E_RNA) where: Base-Base interactions energy: -62.567 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.017 local terms energy: -29.833948 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -5.155 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -92.778598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.778598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.889095 (E_RNA) where: Base-Base interactions energy: -64.032 where: short stacking energy: -26.389 Base-Backbone interact. energy: -1.087 local terms energy: -27.770347 where: bonds (distance) C4'-P energy: -1.439 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -6.059 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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -106.469271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469271 (E_RNA) where: Base-Base interactions energy: -68.765 where: short stacking energy: -27.015 Base-Backbone interact. energy: -0.187 local terms energy: -37.517933 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -5.692 tors. eta vs tors. theta energy: -9.182 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -106.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.781740 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.001 local terms energy: -35.145711 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -4.566 flat angles P-C4'-P energy: -5.556 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: 3, replica: 6 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -101.005174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.005174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.005174 (E_RNA) where: Base-Base interactions energy: -68.270 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.024 local terms energy: -32.710815 where: bonds (distance) C4'-P energy: -6.156 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -96.811305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.811305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813484 (E_RNA) where: Base-Base interactions energy: -65.295 where: short stacking energy: -28.919 Base-Backbone interact. energy: 0.701 local terms energy: -32.220040 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -106.902906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.902906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.903869 (E_RNA) where: Base-Base interactions energy: -72.793 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.729 local terms energy: -33.381036 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -100.751210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.751210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.802291 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.207 local terms energy: -30.315231 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -1.731 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -96.105094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.105094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.105094 (E_RNA) where: Base-Base interactions energy: -66.599 where: short stacking energy: -26.634 Base-Backbone interact. energy: -0.528 local terms energy: -28.978682 where: bonds (distance) C4'-P energy: -0.009 bonds (distance) P-C4' energy: -7.345 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -7.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -99.732569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.732569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966020 (E_RNA) where: Base-Base interactions energy: -65.034 where: short stacking energy: -27.965 Base-Backbone interact. energy: -0.633 local terms energy: -34.299331 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -88.128268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.128268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.181761 (E_RNA) where: Base-Base interactions energy: -60.151 where: short stacking energy: -26.240 Base-Backbone interact. energy: -0.005 local terms energy: -28.025489 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -4.812 flat angles C4'-P-C4' energy: -5.891 flat angles P-C4'-P energy: -3.223 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -97.910806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.910806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.056220 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -28.120 Base-Backbone interact. energy: -0.638 local terms energy: -32.115620 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -8.109 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: 65 Temperature: 0.900000 Total energy: -106.157843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.157843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.157843 (E_RNA) where: Base-Base interactions energy: -68.965 where: short stacking energy: -27.997 Base-Backbone interact. energy: -1.495 local terms energy: -35.698393 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.003 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -6.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -103.377062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.377062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.377062 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.039 local terms energy: -32.674222 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -2.120 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -106.059838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.059838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.063775 (E_RNA) where: Base-Base interactions energy: -73.071 where: short stacking energy: -30.762 Base-Backbone interact. energy: -0.561 local terms energy: -32.431802 where: bonds (distance) C4'-P energy: -5.531 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -7.836 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -104.511541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.511541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.525105 (E_RNA) where: Base-Base interactions energy: -67.184 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.175 local terms energy: -37.166684 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -9.106 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -103.996978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005782 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -29.350 Base-Backbone interact. energy: -1.781 local terms energy: -32.947297 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -3.423 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -8.601 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: 65 Temperature: 1.150000 Total energy: -98.950066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.950066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.950066 (E_RNA) where: Base-Base interactions energy: -67.918 where: short stacking energy: -26.598 Base-Backbone interact. energy: -0.313 local terms energy: -30.718577 where: bonds (distance) C4'-P energy: -6.315 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -98.989195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.989195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.021945 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -29.861 Base-Backbone interact. energy: -0.169 local terms energy: -29.854661 where: bonds (distance) C4'-P energy: -5.055 bonds (distance) P-C4' energy: -4.041 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -102.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919796 (E_RNA) where: Base-Base interactions energy: -68.549 where: short stacking energy: -26.808 Base-Backbone interact. energy: -0.092 local terms energy: -34.278692 where: bonds (distance) C4'-P energy: -5.406 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: -0.000 (S_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: 65 Temperature: 1.300000 Total energy: -95.570501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.610719 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -23.795 Base-Backbone interact. energy: -0.392 local terms energy: -31.326558 where: bonds (distance) C4'-P energy: -5.680 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -2.554 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -81.704850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.704850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.829637 (E_RNA) where: Base-Base interactions energy: -53.949 where: short stacking energy: -23.041 Base-Backbone interact. energy: 0.101 local terms energy: -27.981470 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -5.122 flat angles C4'-P-C4' energy: -6.173 flat angles P-C4'-P energy: -3.490 tors. eta vs tors. theta energy: -4.400 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -108.320669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.320669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.333721 (E_RNA) where: Base-Base interactions energy: -74.299 where: short stacking energy: -32.331 Base-Backbone interact. energy: -0.002 local terms energy: -34.032581 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -108.247723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.247723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.247723 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -30.727 Base-Backbone interact. energy: -1.182 local terms energy: -35.379775 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -6.493 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -106.572702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.646916 (E_RNA) where: Base-Base interactions energy: -73.431 where: short stacking energy: -32.105 Base-Backbone interact. energy: -0.176 local terms energy: -33.040099 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -7.722 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: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -103.230257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.230257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.260295 (E_RNA) where: Base-Base interactions energy: -67.219 where: short stacking energy: -27.399 Base-Backbone interact. energy: -0.248 local terms energy: -35.793311 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.028 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -7.737 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -101.965680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.965680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.978609 (E_RNA) where: Base-Base interactions energy: -69.294 where: short stacking energy: -27.255 Base-Backbone interact. energy: -0.300 local terms energy: -32.384699 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -101.917508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.917508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.917508 (E_RNA) where: Base-Base interactions energy: -66.668 where: short stacking energy: -29.576 Base-Backbone interact. energy: -0.282 local terms energy: -34.967683 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -103.565968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.596289 (E_RNA) where: Base-Base interactions energy: -68.203 where: short stacking energy: -28.211 Base-Backbone interact. energy: -0.250 local terms energy: -35.142669 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -9.232 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -8.156 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: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -96.229016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.229016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.285932 (E_RNA) where: Base-Base interactions energy: -61.780 where: short stacking energy: -24.563 Base-Backbone interact. energy: -0.039 local terms energy: -34.466919 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -92.438036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.438036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.457278 (E_RNA) where: Base-Base interactions energy: -65.117 where: short stacking energy: -23.047 Base-Backbone interact. energy: -0.131 local terms energy: -27.209769 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -5.105 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -87.311932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.311932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.342047 (E_RNA) where: Base-Base interactions energy: -62.628 where: short stacking energy: -21.426 Base-Backbone interact. energy: -0.441 local terms energy: -24.272620 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -2.042 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -2.652 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -103.892105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091651 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -25.798 Base-Backbone interact. energy: -0.244 local terms energy: -33.038413 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -8.568 flat angles P-C4'-P energy: -4.249 tors. eta vs tors. theta energy: -5.751 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -103.705436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.705436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.842027 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -27.907 Base-Backbone interact. energy: -0.524 local terms energy: -34.722522 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -6.367 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -103.899424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.899424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.899424 (E_RNA) where: Base-Base interactions energy: -68.175 where: short stacking energy: -27.018 Base-Backbone interact. energy: -0.000 local terms energy: -35.724772 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -103.633886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.633886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.634383 (E_RNA) where: Base-Base interactions energy: -64.567 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.153 local terms energy: -38.914655 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.609 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -105.480354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.480354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.490562 (E_RNA) where: Base-Base interactions energy: -71.196 where: short stacking energy: -31.367 Base-Backbone interact. energy: -0.159 local terms energy: -34.136419 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -2.231 tors. eta vs tors. theta energy: -9.668 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -97.439269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.439269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.439269 (E_RNA) where: Base-Base interactions energy: -65.441 where: short stacking energy: -27.204 Base-Backbone interact. energy: -0.032 local terms energy: -31.966402 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -6.383 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -103.333977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.333977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486386 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -26.844 Base-Backbone interact. energy: -0.471 local terms energy: -34.782358 where: bonds (distance) C4'-P energy: -6.288 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.256 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -7.902 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -88.325781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.325781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.325781 (E_RNA) where: Base-Base interactions energy: -63.462 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.180 local terms energy: -24.683841 where: bonds (distance) C4'-P energy: -3.515 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -4.932 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -2.864 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -88.058092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.058092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.083169 (E_RNA) where: Base-Base interactions energy: -58.504 where: short stacking energy: -17.475 Base-Backbone interact. energy: -1.494 local terms energy: -28.084643 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -3.240 flat angles C4'-P-C4' energy: -5.281 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -6.459 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: 67 Temperature: 1.350000 Total energy: -49.220242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -49.220242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -51.244518 (E_RNA) where: Base-Base interactions energy: -26.166 where: short stacking energy: -21.643 Base-Backbone interact. energy: -0.110 local terms energy: -24.968608 where: bonds (distance) C4'-P energy: -3.936 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -6.042 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 2.024 (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: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -108.216735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.216735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.221583 (E_RNA) where: Base-Base interactions energy: -67.809 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.011 local terms energy: -40.401482 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -103.539100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.539100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563836 (E_RNA) where: Base-Base interactions energy: -73.810 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.303 local terms energy: -29.450972 where: bonds (distance) C4'-P energy: -7.198 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -3.089 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -102.189885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189885 (E_RNA) where: Base-Base interactions energy: -66.396 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.283 local terms energy: -35.510491 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -104.083368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.083368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.092907 (E_RNA) where: Base-Base interactions energy: -69.596 where: short stacking energy: -30.731 Base-Backbone interact. energy: -0.020 local terms energy: -34.476989 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -4.915 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -102.208207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.208207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.208207 (E_RNA) where: Base-Base interactions energy: -71.293 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.025 local terms energy: -30.890961 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -4.306 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -106.192243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.192243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.223014 (E_RNA) where: Base-Base interactions energy: -72.505 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.417 local terms energy: -33.300134 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -93.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.977243 (E_RNA) where: Base-Base interactions energy: -60.767 where: short stacking energy: -22.482 Base-Backbone interact. energy: -0.051 local terms energy: -33.159757 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -6.667 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -4.323 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -95.229229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.229229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.291858 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -25.057 Base-Backbone interact. energy: 0.546 local terms energy: -29.785903 where: bonds (distance) C4'-P energy: -6.640 bonds (distance) P-C4' energy: -5.742 flat angles C4'-P-C4' energy: -7.547 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -88.092202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.092202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.092202 (E_RNA) where: Base-Base interactions energy: -62.405 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.002 local terms energy: -25.684803 where: bonds (distance) C4'-P energy: 0.274 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -3.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -54.537443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.537443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.354841 (E_RNA) where: Base-Base interactions energy: -25.961 where: short stacking energy: -11.649 Base-Backbone interact. energy: 0.211 local terms energy: -30.605107 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -1.154 Dist. restrs. and SS energy: 1.817 (S_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: 69 Temperature: 0.900000 Total energy: -108.104359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.104359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.149007 (E_RNA) where: Base-Base interactions energy: -72.290 where: short stacking energy: -30.103 Base-Backbone interact. energy: -0.002 local terms energy: -35.857440 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -4.940 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -107.299779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.299779 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -28.766 Base-Backbone interact. energy: -1.016 local terms energy: -34.711298 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.430 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -101.272096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.272096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.282737 (E_RNA) where: Base-Base interactions energy: -72.926 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.005 local terms energy: -28.351977 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -2.850 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -105.487131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.487131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574413 (E_RNA) where: Base-Base interactions energy: -66.687 where: short stacking energy: -24.092 Base-Backbone interact. energy: -0.982 local terms energy: -37.904678 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -102.593206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.593206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.623398 (E_RNA) where: Base-Base interactions energy: -65.527 where: short stacking energy: -27.168 Base-Backbone interact. energy: 0.752 local terms energy: -37.848798 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -8.653 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -96.324968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.324968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.362078 (E_RNA) where: Base-Base interactions energy: -60.447 where: short stacking energy: -24.540 Base-Backbone interact. energy: -0.015 local terms energy: -35.900429 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -104.422506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.422506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445267 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -28.995 Base-Backbone interact. energy: -0.000 local terms energy: -33.723740 where: bonds (distance) C4'-P energy: -6.040 bonds (distance) P-C4' energy: -6.157 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -8.022 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -91.860805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.860805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.108307 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -19.908 Base-Backbone interact. energy: -0.019 local terms energy: -29.006644 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -96.918101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.918101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.922952 (E_RNA) where: Base-Base interactions energy: -69.970 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.124 local terms energy: -26.829119 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -3.899 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -0.053 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -86.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.491507 (E_RNA) where: Base-Base interactions energy: -65.698 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.003 local terms energy: -20.790343 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -2.681 flat angles P-C4'-P energy: 1.314 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -107.399729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.399729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.481066 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.665 local terms energy: -34.270227 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -2.715 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -105.376400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459244 (E_RNA) where: Base-Base interactions energy: -71.044 where: short stacking energy: -30.266 Base-Backbone interact. energy: -1.382 local terms energy: -33.033959 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -2.302 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.227618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.227618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.341388 (E_RNA) where: Base-Base interactions energy: -69.214 where: short stacking energy: -27.560 Base-Backbone interact. energy: -0.831 local terms energy: -37.296653 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.224 flat angles P-C4'-P energy: -7.240 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -103.899457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.899457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.944015 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -26.466 Base-Backbone interact. energy: -0.481 local terms energy: -31.953309 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -6.064 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -100.928300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.928300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.019890 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.840 local terms energy: -34.143330 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.548839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.548839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.683596 (E_RNA) where: Base-Base interactions energy: -63.583 where: short stacking energy: -28.360 Base-Backbone interact. energy: -0.355 local terms energy: -34.745205 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -95.335822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.335822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.335822 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -23.794 Base-Backbone interact. energy: 0.099 local terms energy: -31.818959 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -3.755 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -8.845 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: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -93.802796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.802796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.814565 (E_RNA) where: Base-Base interactions energy: -65.377 where: short stacking energy: -22.482 Base-Backbone interact. energy: -0.156 local terms energy: -28.281616 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -6.373 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -4.505 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: 70 Temperature: 1.300000 Total energy: -95.014952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.014952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.052191 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -26.399 Base-Backbone interact. energy: -1.291 local terms energy: -29.648912 where: bonds (distance) C4'-P energy: -4.424 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -4.307 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: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -88.869974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.869974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.937089 (E_RNA) where: Base-Base interactions energy: -59.631 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.368 local terms energy: -28.937429 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -3.969 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: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -105.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.736367 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -26.181 Base-Backbone interact. energy: -0.008 local terms energy: -38.427084 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -106.135452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.135452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.147298 (E_RNA) where: Base-Base interactions energy: -70.256 where: short stacking energy: -31.842 Base-Backbone interact. energy: -1.520 local terms energy: -34.370950 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -7.345 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -105.665254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.665254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.714441 (E_RNA) where: Base-Base interactions energy: -72.363 where: short stacking energy: -30.638 Base-Backbone interact. energy: 0.662 local terms energy: -34.013268 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.821 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -102.490145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.490145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.574453 (E_RNA) where: Base-Base interactions energy: -66.979 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.084 local terms energy: -35.511886 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -3.193 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -100.148475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.148475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.148475 (E_RNA) where: Base-Base interactions energy: -68.271 where: short stacking energy: -29.813 Base-Backbone interact. energy: -0.025 local terms energy: -31.852294 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -6.512 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -100.295390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.295390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.446298 (E_RNA) where: Base-Base interactions energy: -62.988 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.009 local terms energy: -37.449404 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -95.191280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.191280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223902 (E_RNA) where: Base-Base interactions energy: -64.017 where: short stacking energy: -24.866 Base-Backbone interact. energy: -0.002 local terms energy: -31.204701 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.300 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -1.086 tors. eta vs tors. theta energy: -7.982 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -99.849604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.849604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.958848 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.515 local terms energy: -32.355415 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.113 flat angles C4'-P-C4' energy: -4.177 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -92.114473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.114473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.114473 (E_RNA) where: Base-Base interactions energy: -62.938 where: short stacking energy: -23.192 Base-Backbone interact. energy: -0.751 local terms energy: -28.425350 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -6.947 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -1.675 tors. eta vs tors. theta energy: -5.962 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: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -86.766778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.766778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.775543 (E_RNA) where: Base-Base interactions energy: -59.813 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.079 local terms energy: -26.883311 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.721 flat angles P-C4'-P energy: -3.159 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -105.390574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.390574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.390574 (E_RNA) where: Base-Base interactions energy: -71.712 where: short stacking energy: -27.839 Base-Backbone interact. energy: -1.256 local terms energy: -32.421794 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -6.401 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -104.382115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.382115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.465060 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -25.962 Base-Backbone interact. energy: -0.516 local terms energy: -35.460439 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -5.188 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -104.680280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.680280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.699660 (E_RNA) where: Base-Base interactions energy: -69.637 where: short stacking energy: -29.191 Base-Backbone interact. energy: -0.058 local terms energy: -35.005034 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -7.412 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -99.520162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.520162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.526008 (E_RNA) where: Base-Base interactions energy: -67.289 where: short stacking energy: -26.795 Base-Backbone interact. energy: -0.004 local terms energy: -32.232564 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -6.436 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: 72 Temperature: 1.100000 Total energy: -102.650045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.650045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.650045 (E_RNA) where: Base-Base interactions energy: -66.653 where: short stacking energy: -28.136 Base-Backbone interact. energy: -1.072 local terms energy: -34.925048 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -6.238 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -99.917551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.917551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.014763 (E_RNA) where: Base-Base interactions energy: -68.186 where: short stacking energy: -30.111 Base-Backbone interact. energy: -0.004 local terms energy: -31.824598 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -6.101 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -3.788 tors. eta vs tors. theta energy: -6.879 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: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -98.479075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.479075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.494431 (E_RNA) where: Base-Base interactions energy: -65.934 where: short stacking energy: -26.633 Base-Backbone interact. energy: -0.956 local terms energy: -31.604410 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -4.852 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -6.773 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -98.893400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.893400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.893400 (E_RNA) where: Base-Base interactions energy: -67.856 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.999 local terms energy: -30.038078 where: bonds (distance) C4'-P energy: -2.429 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -98.317557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.317557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.460407 (E_RNA) where: Base-Base interactions energy: -63.690 where: short stacking energy: -26.543 Base-Backbone interact. energy: -0.001 local terms energy: -34.769660 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -91.125259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.125259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.125259 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -22.045 Base-Backbone interact. energy: -0.020 local terms energy: -31.616070 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -2.564 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -107.073975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.098767 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -28.155 Base-Backbone interact. energy: -1.504 local terms energy: -35.752132 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -4.603 tors. eta vs tors. theta energy: -7.450 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -103.247722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.247722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.247722 (E_RNA) where: Base-Base interactions energy: -70.539 where: short stacking energy: -29.674 Base-Backbone interact. energy: 0.261 local terms energy: -32.970637 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -5.155 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -101.078462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.078462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.078462 (E_RNA) where: Base-Base interactions energy: -67.921 where: short stacking energy: -26.030 Base-Backbone interact. energy: -0.002 local terms energy: -33.155588 where: bonds (distance) C4'-P energy: -5.153 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -5.418 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: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -109.471604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.471604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.471604 (E_RNA) where: Base-Base interactions energy: -74.627 where: short stacking energy: -31.864 Base-Backbone interact. energy: -1.327 local terms energy: -33.517446 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -4.973 flat angles P-C4'-P energy: -4.257 tors. eta vs tors. theta energy: -8.532 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -97.583065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.593108 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -24.255 Base-Backbone interact. energy: -0.274 local terms energy: -33.146151 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -5.823 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -7.626 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: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -98.436140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.436140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.438154 (E_RNA) where: Base-Base interactions energy: -62.837 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.000 local terms energy: -35.601385 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -6.250 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: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -97.396204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.396204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.524909 (E_RNA) where: Base-Base interactions energy: -61.230 where: short stacking energy: -24.032 Base-Backbone interact. energy: -0.499 local terms energy: -35.795278 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -6.354 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -94.045284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.045284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.543850 (E_RNA) where: Base-Base interactions energy: -62.119 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.086 local terms energy: -32.339042 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.776 flat angles C4'-P-C4' energy: -5.138 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -93.459735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.459735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.490280 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -26.837 Base-Backbone interact. energy: -0.064 local terms energy: -29.105316 where: bonds (distance) C4'-P energy: -4.392 bonds (distance) P-C4' energy: -6.424 flat angles C4'-P-C4' energy: -7.217 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -94.742073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.742073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.761443 (E_RNA) where: Base-Base interactions energy: -62.314 where: short stacking energy: -21.802 Base-Backbone interact. energy: -0.270 local terms energy: -32.178014 where: bonds (distance) C4'-P energy: -6.110 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -2.603 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -108.787831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.787831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794574 (E_RNA) where: Base-Base interactions energy: -73.244 where: short stacking energy: -28.223 Base-Backbone interact. energy: -0.430 local terms energy: -35.120825 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -107.281589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.281589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.358566 (E_RNA) where: Base-Base interactions energy: -72.000 where: short stacking energy: -30.427 Base-Backbone interact. energy: -0.163 local terms energy: -35.196024 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -2.545 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -101.661407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.661407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.692876 (E_RNA) where: Base-Base interactions energy: -65.879 where: short stacking energy: -25.622 Base-Backbone interact. energy: -1.857 local terms energy: -33.957244 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -108.136887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.136887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.136887 (E_RNA) where: Base-Base interactions energy: -69.786 where: short stacking energy: -27.349 Base-Backbone interact. energy: -1.327 local terms energy: -37.023763 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -8.436 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -101.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.919902 (E_RNA) where: Base-Base interactions energy: -64.752 where: short stacking energy: -21.696 Base-Backbone interact. energy: -0.005 local terms energy: -37.163030 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -101.750321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.750321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882014 (E_RNA) where: Base-Base interactions energy: -64.016 where: short stacking energy: -24.313 Base-Backbone interact. energy: -0.952 local terms energy: -36.913968 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.545 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -98.350942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350942 (E_RNA) where: Base-Base interactions energy: -63.403 where: short stacking energy: -23.268 Base-Backbone interact. energy: -0.012 local terms energy: -34.935837 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.658 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -3.172 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -93.943329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397852 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -26.502 Base-Backbone interact. energy: -0.064 local terms energy: -33.498157 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -4.948 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -96.708665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.708665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.769500 (E_RNA) where: Base-Base interactions energy: -60.423 where: short stacking energy: -22.870 Base-Backbone interact. energy: -1.666 local terms energy: -34.679950 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -4.730 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -91.074423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.074423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.128625 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -22.247 Base-Backbone interact. energy: -0.176 local terms energy: -30.376629 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -3.052 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -109.403786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.403786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403786 (E_RNA) where: Base-Base interactions energy: -70.581 where: short stacking energy: -28.551 Base-Backbone interact. energy: -1.002 local terms energy: -37.820971 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -9.456 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -109.872454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.872454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.876959 (E_RNA) where: Base-Base interactions energy: -72.148 where: short stacking energy: -31.174 Base-Backbone interact. energy: -0.718 local terms energy: -37.010857 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -8.893 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -105.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.834088 (E_RNA) where: Base-Base interactions energy: -70.509 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.000 local terms energy: -35.325505 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.206 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -95.511079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.511079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.519696 (E_RNA) where: Base-Base interactions energy: -66.665 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.087 local terms energy: -28.768051 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -4.856 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -98.546910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.546910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.697707 (E_RNA) where: Base-Base interactions energy: -68.161 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.023 local terms energy: -30.513437 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -5.303 flat angles C4'-P-C4' energy: -9.165 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -8.129 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -102.736853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.736853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.736907 (E_RNA) where: Base-Base interactions energy: -69.476 where: short stacking energy: -30.866 Base-Backbone interact. energy: -0.618 local terms energy: -32.642320 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -3.683 flat angles C4'-P-C4' energy: -6.532 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -100.103972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.103972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.182691 (E_RNA) where: Base-Base interactions energy: -70.085 where: short stacking energy: -30.798 Base-Backbone interact. energy: -0.675 local terms energy: -29.423260 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -90.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688725 (E_RNA) where: Base-Base interactions energy: -59.521 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.007 local terms energy: -31.160617 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -3.007 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -98.412891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.412891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.418752 (E_RNA) where: Base-Base interactions energy: -63.779 where: short stacking energy: -22.380 Base-Backbone interact. energy: -0.210 local terms energy: -34.429249 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -6.326 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -95.264733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.264733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.266037 (E_RNA) where: Base-Base interactions energy: -64.454 where: short stacking energy: -23.678 Base-Backbone interact. energy: -0.372 local terms energy: -30.439985 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -5.114 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -105.364499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.364499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.364499 (E_RNA) where: Base-Base interactions energy: -71.494 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.162 local terms energy: -33.708003 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -105.158283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.158283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189807 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -29.207 Base-Backbone interact. energy: -1.238 local terms energy: -35.540080 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -8.620 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: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -104.764664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.776966 (E_RNA) where: Base-Base interactions energy: -72.358 where: short stacking energy: -27.581 Base-Backbone interact. energy: -1.122 local terms energy: -31.296770 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -99.835643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.835643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.841397 (E_RNA) where: Base-Base interactions energy: -63.450 where: short stacking energy: -23.943 Base-Backbone interact. energy: 0.885 local terms energy: -37.276746 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.610 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -99.602851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.602851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.678090 (E_RNA) where: Base-Base interactions energy: -66.228 where: short stacking energy: -32.812 Base-Backbone interact. energy: -0.197 local terms energy: -33.253705 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -95.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.223632 (E_RNA) where: Base-Base interactions energy: -68.013 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.166 local terms energy: -27.044861 where: bonds (distance) C4'-P energy: -6.127 bonds (distance) P-C4' energy: -5.121 flat angles C4'-P-C4' energy: -5.351 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -94.702708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.702708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.913847 (E_RNA) where: Base-Base interactions energy: -58.786 where: short stacking energy: -27.800 Base-Backbone interact. energy: -0.000 local terms energy: -36.127485 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.507 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -94.436290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.436290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.624380 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -21.557 Base-Backbone interact. energy: -0.129 local terms energy: -35.297246 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -89.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.319627 (E_RNA) where: Base-Base interactions energy: -56.512 where: short stacking energy: -24.337 Base-Backbone interact. energy: -0.002 local terms energy: -32.805357 where: bonds (distance) C4'-P energy: -6.014 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -91.158619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.158619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.284811 (E_RNA) where: Base-Base interactions energy: -60.997 where: short stacking energy: -21.904 Base-Backbone interact. energy: -0.005 local terms energy: -30.282816 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -6.664 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -108.911337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.911337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.949902 (E_RNA) where: Base-Base interactions energy: -68.991 where: short stacking energy: -27.324 Base-Backbone interact. energy: -0.672 local terms energy: -39.286986 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.302 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -109.028602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.028602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080172 (E_RNA) where: Base-Base interactions energy: -74.119 where: short stacking energy: -32.542 Base-Backbone interact. energy: -1.441 local terms energy: -33.520049 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -108.341582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380523 (E_RNA) where: Base-Base interactions energy: -72.775 where: short stacking energy: -31.046 Base-Backbone interact. energy: -1.433 local terms energy: -34.172141 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -103.067240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.067240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.119478 (E_RNA) where: Base-Base interactions energy: -68.374 where: short stacking energy: -28.641 Base-Backbone interact. energy: -1.301 local terms energy: -33.444028 where: bonds (distance) C4'-P energy: -8.316 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -5.632 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: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -100.886848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.886848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.986620 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.004 local terms energy: -33.508911 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -97.049980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.063936 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -25.705 Base-Backbone interact. energy: -0.049 local terms energy: -29.993530 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -6.138 flat angles C4'-P-C4' energy: -6.535 flat angles P-C4'-P energy: -2.818 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -98.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.819876 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -26.293 Base-Backbone interact. energy: -0.009 local terms energy: -32.864710 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -87.511281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.511281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.573508 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -20.446 Base-Backbone interact. energy: -0.349 local terms energy: -30.245482 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -3.317 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -88.098733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.098733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.113072 (E_RNA) where: Base-Base interactions energy: -64.114 where: short stacking energy: -22.715 Base-Backbone interact. energy: -0.596 local terms energy: -23.402976 where: bonds (distance) C4'-P energy: -3.944 bonds (distance) P-C4' energy: -5.107 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -1.920 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -86.170978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.170978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.243614 (E_RNA) where: Base-Base interactions energy: -54.023 where: short stacking energy: -17.145 Base-Backbone interact. energy: -0.496 local terms energy: -31.724806 where: bonds (distance) C4'-P energy: -5.331 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -108.595178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.595178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.595178 (E_RNA) where: Base-Base interactions energy: -71.391 where: short stacking energy: -30.644 Base-Backbone interact. energy: -1.247 local terms energy: -35.957268 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -108.455653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.455653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.456019 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -32.146 Base-Backbone interact. energy: -0.866 local terms energy: -35.922706 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -5.004 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -104.778716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.778716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.778716 (E_RNA) where: Base-Base interactions energy: -70.210 where: short stacking energy: -28.327 Base-Backbone interact. energy: -1.346 local terms energy: -33.223108 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -8.890 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -110.325449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325449 (E_RNA) where: Base-Base interactions energy: -71.960 where: short stacking energy: -28.593 Base-Backbone interact. energy: -1.258 local terms energy: -37.107417 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -6.132 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -98.814859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.814859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.952273 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.253 local terms energy: -30.454982 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.461 flat angles P-C4'-P energy: -1.096 tors. eta vs tors. theta energy: -8.923 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -97.679272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.679272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741629 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -27.364 Base-Backbone interact. energy: -1.690 local terms energy: -31.391392 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -95.548082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.548082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.555833 (E_RNA) where: Base-Base interactions energy: -61.759 where: short stacking energy: -22.285 Base-Backbone interact. energy: -0.001 local terms energy: -33.795574 where: bonds (distance) C4'-P energy: -7.721 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -6.480 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -86.232117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.232117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.664738 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.053 local terms energy: -29.923413 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -6.255 flat angles C4'-P-C4' energy: -6.633 flat angles P-C4'-P energy: -4.273 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: 1.433 (S_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: 78 Temperature: 1.300000 Total energy: -98.111772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.111772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.111772 (E_RNA) where: Base-Base interactions energy: -68.357 where: short stacking energy: -25.515 Base-Backbone interact. energy: 1.784 local terms energy: -31.538406 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -3.035 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -95.774274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.774274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.861298 (E_RNA) where: Base-Base interactions energy: -63.681 where: short stacking energy: -26.068 Base-Backbone interact. energy: -0.113 local terms energy: -32.066399 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -1.991 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -107.110314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.110314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264126 (E_RNA) where: Base-Base interactions energy: -70.257 where: short stacking energy: -30.843 Base-Backbone interact. energy: -0.500 local terms energy: -36.506667 where: bonds (distance) C4'-P energy: -6.144 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -106.595185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.595185 (E_RNA) where: Base-Base interactions energy: -70.360 where: short stacking energy: -33.275 Base-Backbone interact. energy: -0.000 local terms energy: -36.234311 where: bonds (distance) C4'-P energy: -5.878 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -9.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -105.650968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.650968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.661934 (E_RNA) where: Base-Base interactions energy: -68.602 where: short stacking energy: -26.904 Base-Backbone interact. energy: -0.063 local terms energy: -36.997211 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -8.615 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -101.916481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.916481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.950410 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -27.521 Base-Backbone interact. energy: -1.445 local terms energy: -31.486912 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -5.037 flat angles P-C4'-P energy: -1.558 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -100.744737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.744737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.819029 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.725 local terms energy: -33.820976 where: bonds (distance) C4'-P energy: -5.696 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -6.706 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -98.222597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.222597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267103 (E_RNA) where: Base-Base interactions energy: -68.087 where: short stacking energy: -31.859 Base-Backbone interact. energy: -0.029 local terms energy: -30.150902 where: bonds (distance) C4'-P energy: -4.292 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -5.388 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: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.179333 (E_RNA) where: Base-Base interactions energy: -67.667 where: short stacking energy: -26.575 Base-Backbone interact. energy: -0.031 local terms energy: -31.481482 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.386 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -3.712 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -92.552262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.552262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.552262 (E_RNA) where: Base-Base interactions energy: -64.091 where: short stacking energy: -27.268 Base-Backbone interact. energy: -0.061 local terms energy: -28.399714 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.411 tors. eta vs tors. theta energy: -4.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -90.947633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.947633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.070072 (E_RNA) where: Base-Base interactions energy: -61.797 where: short stacking energy: -25.412 Base-Backbone interact. energy: -0.002 local terms energy: -29.270897 where: bonds (distance) C4'-P energy: -4.105 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.333 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -89.782961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.782961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.809920 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.042 local terms energy: -29.379943 where: bonds (distance) C4'-P energy: -3.390 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.245 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -106.912814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.912814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.912814 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -31.327 Base-Backbone interact. energy: -0.579 local terms energy: -35.191308 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -4.802 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -106.983980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.983980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005337 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.001 local terms energy: -36.177229 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -7.477 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -8.307 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -108.334812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.334812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.334812 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.041 local terms energy: -37.569929 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -106.815412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.815412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823526 (E_RNA) where: Base-Base interactions energy: -69.809 where: short stacking energy: -30.121 Base-Backbone interact. energy: -2.128 local terms energy: -34.887136 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -4.687 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -99.567247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.567247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.567247 (E_RNA) where: Base-Base interactions energy: -63.796 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.000 local terms energy: -35.770383 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -5.917 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -97.267599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.267599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.454640 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.022 local terms energy: -35.070032 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -95.934174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.934174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.934174 (E_RNA) where: Base-Base interactions energy: -68.121 where: short stacking energy: -29.201 Base-Backbone interact. energy: -0.018 local terms energy: -27.796041 where: bonds (distance) C4'-P energy: -4.644 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -4.782 flat angles P-C4'-P energy: -3.267 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -96.187940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.187940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.200068 (E_RNA) where: Base-Base interactions energy: -65.440 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.613 local terms energy: -30.147474 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -5.635 flat angles P-C4'-P energy: -2.290 tors. eta vs tors. theta energy: -6.293 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: 80 Temperature: 1.300000 Total energy: -94.424390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.424390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.465199 (E_RNA) where: Base-Base interactions energy: -58.889 where: short stacking energy: -23.715 Base-Backbone interact. energy: -0.599 local terms energy: -34.977454 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.664 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -89.167236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.167236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.661216 (E_RNA) where: Base-Base interactions energy: -58.038 where: short stacking energy: -22.705 Base-Backbone interact. energy: -0.026 local terms energy: -31.597594 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -6.858 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -111.449302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449302 (E_RNA) where: Base-Base interactions energy: -73.221 where: short stacking energy: -29.733 Base-Backbone interact. energy: -1.581 local terms energy: -36.647432 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -108.355280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.355280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437997 (E_RNA) where: Base-Base interactions energy: -72.225 where: short stacking energy: -30.071 Base-Backbone interact. energy: -2.023 local terms energy: -34.189731 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -4.755 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -6.443 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: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -108.231201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.231201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.290845 (E_RNA) where: Base-Base interactions energy: -73.975 where: short stacking energy: -30.623 Base-Backbone interact. energy: -1.142 local terms energy: -33.173798 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -5.663 flat angles C4'-P-C4' energy: -8.447 flat angles P-C4'-P energy: -4.312 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -101.502444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.579119 (E_RNA) where: Base-Base interactions energy: -64.518 where: short stacking energy: -25.605 Base-Backbone interact. energy: -0.670 local terms energy: -36.390464 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -8.503 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: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -98.738757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.738757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.787090 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -26.233 Base-Backbone interact. energy: -0.507 local terms energy: -31.392358 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -3.269 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -100.423779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.423779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445320 (E_RNA) where: Base-Base interactions energy: -62.389 where: short stacking energy: -23.416 Base-Backbone interact. energy: -0.721 local terms energy: -37.335550 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -8.721 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -95.093621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.093621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.116865 (E_RNA) where: Base-Base interactions energy: -65.851 where: short stacking energy: -25.911 Base-Backbone interact. energy: -0.123 local terms energy: -29.142843 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.346 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: -5.041 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -98.502359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.502359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.502359 (E_RNA) where: Base-Base interactions energy: -63.751 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.304 local terms energy: -34.448231 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -2.464 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -98.210480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.210480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.210480 (E_RNA) where: Base-Base interactions energy: -66.059 where: short stacking energy: -29.480 Base-Backbone interact. energy: -0.331 local terms energy: -31.820725 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -2.235 tors. eta vs tors. theta energy: -8.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -91.262207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.262207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.363034 (E_RNA) where: Base-Base interactions energy: -64.110 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.528 local terms energy: -26.724719 where: bonds (distance) C4'-P energy: -2.713 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -4.356 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -5.689 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -107.004812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.004812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.053589 (E_RNA) where: Base-Base interactions energy: -69.513 where: short stacking energy: -29.085 Base-Backbone interact. energy: -0.555 local terms energy: -36.985479 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -9.478 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -8.706 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: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -104.239498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239498 (E_RNA) where: Base-Base interactions energy: -69.552 where: short stacking energy: -27.698 Base-Backbone interact. energy: -1.525 local terms energy: -33.162440 where: bonds (distance) C4'-P energy: -5.439 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -105.069756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.069756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069756 (E_RNA) where: Base-Base interactions energy: -68.320 where: short stacking energy: -28.850 Base-Backbone interact. energy: -0.435 local terms energy: -36.315558 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -8.063 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -100.697235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.697235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728068 (E_RNA) where: Base-Base interactions energy: -69.621 where: short stacking energy: -26.548 Base-Backbone interact. energy: 0.549 local terms energy: -31.655666 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.884 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -4.830 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -104.734746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.734746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.734746 (E_RNA) where: Base-Base interactions energy: -68.200 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.948 local terms energy: -35.586988 where: bonds (distance) C4'-P energy: -7.196 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.296 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: -0.000 (S_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: 82 Temperature: 1.150000 Total energy: -98.305923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.305923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.375563 (E_RNA) where: Base-Base interactions energy: -68.297 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.164 local terms energy: -28.914437 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -6.603 flat angles C4'-P-C4' energy: -5.706 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -5.986 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -101.188634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.188634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.200996 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -31.346 Base-Backbone interact. energy: -0.001 local terms energy: -35.327837 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -5.973 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: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -83.043456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.043456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.058456 (E_RNA) where: Base-Base interactions energy: -56.271 where: short stacking energy: -23.595 Base-Backbone interact. energy: -0.016 local terms energy: -26.770775 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -6.257 flat angles C4'-P-C4' energy: -5.219 flat angles P-C4'-P energy: -5.289 tors. eta vs tors. theta energy: -2.508 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: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -89.390144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.390144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.414467 (E_RNA) where: Base-Base interactions energy: -58.366 where: short stacking energy: -20.612 Base-Backbone interact. energy: -0.115 local terms energy: -30.933190 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.603 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -86.608823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.608823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.772943 (E_RNA) where: Base-Base interactions energy: -58.016 where: short stacking energy: -24.725 Base-Backbone interact. energy: -0.913 local terms energy: -27.844112 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -6.094 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -2.108 tors. eta vs tors. theta energy: -4.001 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -102.338247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.338247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.380435 (E_RNA) where: Base-Base interactions energy: -66.491 where: short stacking energy: -20.883 Base-Backbone interact. energy: -0.679 local terms energy: -35.211193 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.142 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -5.257 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -103.721180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.721180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733740 (E_RNA) where: Base-Base interactions energy: -67.478 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.018 local terms energy: -36.236900 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.697 flat angles P-C4'-P energy: -4.835 tors. eta vs tors. theta energy: -6.858 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: 83 Temperature: 1.000000 Total energy: -105.699318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.906339 (E_RNA) where: Base-Base interactions energy: -70.531 where: short stacking energy: -34.154 Base-Backbone interact. energy: -0.000 local terms energy: -35.374820 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -102.256926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.256926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.311199 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -26.059 Base-Backbone interact. energy: -0.016 local terms energy: -36.294262 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -8.547 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: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -104.690352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.690352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.690352 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.004 local terms energy: -33.359054 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -6.909 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -9.626 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -103.560065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.560065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.589599 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -28.140 Base-Backbone interact. energy: -1.417 local terms energy: -33.317361 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -2.079 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -91.937434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.937434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.074269 (E_RNA) where: Base-Base interactions energy: -62.888 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.083 local terms energy: -29.103610 where: bonds (distance) C4'-P energy: -5.655 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.071 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -2.612 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -94.459699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.459699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.514208 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.001 local terms energy: -27.503633 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -6.220 flat angles P-C4'-P energy: -0.231 tors. eta vs tors. theta energy: -7.635 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -88.238142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.238142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.288366 (E_RNA) where: Base-Base interactions energy: -55.543 where: short stacking energy: -21.987 Base-Backbone interact. energy: -0.161 local terms energy: -32.584872 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -6.492 flat angles C4'-P-C4' energy: -6.039 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -95.479946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.479946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.479946 (E_RNA) where: Base-Base interactions energy: -64.694 where: short stacking energy: -22.607 Base-Backbone interact. energy: -0.411 local terms energy: -30.375524 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -5.264 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -7.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -106.740265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.757910 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -32.975 Base-Backbone interact. energy: -0.001 local terms energy: -37.309532 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.960 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -8.345 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -106.668222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.668222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.668222 (E_RNA) where: Base-Base interactions energy: -72.688 where: short stacking energy: -26.831 Base-Backbone interact. energy: -0.257 local terms energy: -33.722968 where: bonds (distance) C4'-P energy: -4.935 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -105.220921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.220921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.235310 (E_RNA) where: Base-Base interactions energy: -67.685 where: short stacking energy: -26.441 Base-Backbone interact. energy: -0.087 local terms energy: -37.463505 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -102.853830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.853830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854275 (E_RNA) where: Base-Base interactions energy: -66.316 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.000 local terms energy: -36.538192 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.037 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -6.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -97.471769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.471769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.521033 (E_RNA) where: Base-Base interactions energy: -64.102 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.060 local terms energy: -33.359021 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -5.556 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.592408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.592408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.595526 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -31.479 Base-Backbone interact. energy: -0.031 local terms energy: -33.590576 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -3.229 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -97.865839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.865839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.891411 (E_RNA) where: Base-Base interactions energy: -63.336 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.071 local terms energy: -34.484870 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -96.326086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.326086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.342415 (E_RNA) where: Base-Base interactions energy: -67.141 where: short stacking energy: -25.661 Base-Backbone interact. energy: -1.018 local terms energy: -28.184110 where: bonds (distance) C4'-P energy: -5.214 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -3.848 flat angles P-C4'-P energy: -5.858 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -95.556726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.556726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.556726 (E_RNA) where: Base-Base interactions energy: -68.051 where: short stacking energy: -27.586 Base-Backbone interact. energy: -0.319 local terms energy: -27.185971 where: bonds (distance) C4'-P energy: -1.072 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -70.027777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.027777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.105597 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -15.341 Base-Backbone interact. energy: -0.579 local terms energy: -24.764417 where: bonds (distance) C4'-P energy: -3.831 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.062 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -105.641971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.641971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.679522 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.251 local terms energy: -39.193435 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.264 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -7.837 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -105.959939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.959939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095295 (E_RNA) where: Base-Base interactions energy: -69.775 where: short stacking energy: -29.559 Base-Backbone interact. energy: -0.236 local terms energy: -36.083789 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -107.026529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.026529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.097387 (E_RNA) where: Base-Base interactions energy: -71.331 where: short stacking energy: -28.120 Base-Backbone interact. energy: -0.835 local terms energy: -34.931906 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -5.345 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -9.902 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -100.252186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.252186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.260065 (E_RNA) where: Base-Base interactions energy: -66.615 where: short stacking energy: -25.856 Base-Backbone interact. energy: -0.087 local terms energy: -33.558550 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.075 flat angles P-C4'-P energy: -3.465 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -104.598553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.598553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.638606 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -27.299 Base-Backbone interact. energy: -1.504 local terms energy: -35.005689 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -4.217 flat angles P-C4'-P energy: -6.155 tors. eta vs tors. theta energy: -9.095 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -101.469360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.469360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.546179 (E_RNA) where: Base-Base interactions energy: -67.786 where: short stacking energy: -31.135 Base-Backbone interact. energy: -0.000 local terms energy: -33.759706 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -104.124174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.124174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.225953 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -28.836 Base-Backbone interact. energy: -0.860 local terms energy: -32.459550 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -94.515947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.515947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.546252 (E_RNA) where: Base-Base interactions energy: -65.700 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.277 local terms energy: -28.569842 where: bonds (distance) C4'-P energy: -5.406 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -5.661 flat angles P-C4'-P energy: -3.503 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -86.298369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.298369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.314355 (E_RNA) where: Base-Base interactions energy: -56.870 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.247 local terms energy: -29.197633 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -4.123 flat angles C4'-P-C4' energy: -5.492 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -7.621 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: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -81.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.069552 (E_RNA) where: Base-Base interactions energy: -54.586 where: short stacking energy: -20.999 Base-Backbone interact. energy: 0.674 local terms energy: -28.157709 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -2.415 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -108.260723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.260723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260723 (E_RNA) where: Base-Base interactions energy: -70.582 where: short stacking energy: -29.081 Base-Backbone interact. energy: -1.241 local terms energy: -36.437994 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.075143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.075143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.166080 (E_RNA) where: Base-Base interactions energy: -68.081 where: short stacking energy: -33.120 Base-Backbone interact. energy: -0.281 local terms energy: -38.804016 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -7.415 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -103.990772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.990772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.990772 (E_RNA) where: Base-Base interactions energy: -64.215 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.076 local terms energy: -39.700104 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -102.826603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.826603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.985920 (E_RNA) where: Base-Base interactions energy: -70.098 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.053 local terms energy: -32.835731 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -6.822 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -98.117577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.117577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.117577 (E_RNA) where: Base-Base interactions energy: -65.182 where: short stacking energy: -28.475 Base-Backbone interact. energy: -0.499 local terms energy: -32.436086 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -6.759 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -97.775695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.775695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.780288 (E_RNA) where: Base-Base interactions energy: -62.696 where: short stacking energy: -27.962 Base-Backbone interact. energy: -0.037 local terms energy: -35.047166 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -5.823 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -96.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.942772 (E_RNA) where: Base-Base interactions energy: -69.526 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.163 local terms energy: -27.253623 where: bonds (distance) C4'-P energy: -0.866 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -5.953 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -95.049130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.049130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.161720 (E_RNA) where: Base-Base interactions energy: -64.364 where: short stacking energy: -26.810 Base-Backbone interact. energy: -0.986 local terms energy: -29.811650 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -5.113 flat angles C4'-P-C4' energy: -5.298 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -84.505568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.505568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.607813 (E_RNA) where: Base-Base interactions energy: -58.153 where: short stacking energy: -22.164 Base-Backbone interact. energy: -0.578 local terms energy: -25.877175 where: bonds (distance) C4'-P energy: -5.829 bonds (distance) P-C4' energy: -3.423 flat angles C4'-P-C4' energy: -5.915 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -4.851 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -93.983930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.983930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.001228 (E_RNA) where: Base-Base interactions energy: -63.373 where: short stacking energy: -26.834 Base-Backbone interact. energy: 0.021 local terms energy: -30.649456 where: bonds (distance) C4'-P energy: -4.545 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -108.871687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.871687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.922598 (E_RNA) where: Base-Base interactions energy: -73.126 where: short stacking energy: -33.732 Base-Backbone interact. energy: -0.000 local terms energy: -35.796303 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -106.297048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.297048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.316211 (E_RNA) where: Base-Base interactions energy: -72.139 where: short stacking energy: -30.039 Base-Backbone interact. energy: -0.121 local terms energy: -34.056981 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -4.299 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -103.635177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635177 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -24.895 Base-Backbone interact. energy: -0.159 local terms energy: -34.347992 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -6.341 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: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -103.270293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.270293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.270293 (E_RNA) where: Base-Base interactions energy: -70.484 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.713 local terms energy: -32.073070 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -3.017 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -101.567136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619464 (E_RNA) where: Base-Base interactions energy: -63.761 where: short stacking energy: -30.625 Base-Backbone interact. energy: -0.169 local terms energy: -37.689303 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -99.972667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.972667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.094205 (E_RNA) where: Base-Base interactions energy: -67.586 where: short stacking energy: -25.723 Base-Backbone interact. energy: -0.191 local terms energy: -32.316364 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.128 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -97.222109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.222109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.281837 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -29.456 Base-Backbone interact. energy: -0.139 local terms energy: -30.788659 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -3.674 flat angles P-C4'-P energy: -3.387 tors. eta vs tors. theta energy: -6.766 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -93.209051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.209051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218320 (E_RNA) where: Base-Base interactions energy: -62.541 where: short stacking energy: -22.560 Base-Backbone interact. energy: -0.154 local terms energy: -30.522901 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -5.597 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -96.973136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.973136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.009139 (E_RNA) where: Base-Base interactions energy: -68.901 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.685 local terms energy: -27.422888 where: bonds (distance) C4'-P energy: -2.988 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -4.901 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -93.596797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.596797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.682736 (E_RNA) where: Base-Base interactions energy: -61.946 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.001 local terms energy: -31.735859 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -0.635 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -110.790098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.790098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.798832 (E_RNA) where: Base-Base interactions energy: -75.573 where: short stacking energy: -31.682 Base-Backbone interact. energy: -1.437 local terms energy: -33.788735 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -3.105 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -110.031729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.031729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.040049 (E_RNA) where: Base-Base interactions energy: -72.538 where: short stacking energy: -28.645 Base-Backbone interact. energy: -0.001 local terms energy: -37.500398 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -7.041 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -106.081003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.081003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131692 (E_RNA) where: Base-Base interactions energy: -70.331 where: short stacking energy: -28.372 Base-Backbone interact. energy: -1.025 local terms energy: -34.775429 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -4.772 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -107.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.225411 (E_RNA) where: Base-Base interactions energy: -70.915 where: short stacking energy: -29.368 Base-Backbone interact. energy: -0.823 local terms energy: -35.488052 where: bonds (distance) C4'-P energy: -5.254 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -6.539 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -7.744 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: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -101.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.692928 (E_RNA) where: Base-Base interactions energy: -68.595 where: short stacking energy: -26.035 Base-Backbone interact. energy: -1.274 local terms energy: -31.823676 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.279 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -98.787190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.787190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.927912 (E_RNA) where: Base-Base interactions energy: -62.205 where: short stacking energy: -23.714 Base-Backbone interact. energy: -0.799 local terms energy: -35.924047 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -4.590 tors. eta vs tors. theta energy: -7.719 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -98.354295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.354295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.378017 (E_RNA) where: Base-Base interactions energy: -60.962 where: short stacking energy: -26.577 Base-Backbone interact. energy: -0.671 local terms energy: -36.745549 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -96.983423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.983423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.011676 (E_RNA) where: Base-Base interactions energy: -68.770 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.035 local terms energy: -28.207433 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -4.160 flat angles C4'-P-C4' energy: -5.954 flat angles P-C4'-P energy: -2.160 tors. eta vs tors. theta energy: -7.795 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -93.813779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.813779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.879090 (E_RNA) where: Base-Base interactions energy: -64.299 where: short stacking energy: -25.194 Base-Backbone interact. energy: -0.644 local terms energy: -28.936435 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -6.318 flat angles C4'-P-C4' energy: -7.854 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -95.626904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.626904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.827313 (E_RNA) where: Base-Base interactions energy: -61.358 where: short stacking energy: -28.183 Base-Backbone interact. energy: -0.001 local terms energy: -34.468183 where: bonds (distance) C4'-P energy: -7.141 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -7.122 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -107.689489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.689489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.732783 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.375 local terms energy: -37.339938 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -8.111 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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -106.055402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.055402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.085549 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -29.804 Base-Backbone interact. energy: -0.000 local terms energy: -34.666119 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -4.924 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -108.131953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.131953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.131953 (E_RNA) where: Base-Base interactions energy: -71.375 where: short stacking energy: -30.638 Base-Backbone interact. energy: -1.680 local terms energy: -35.076985 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -5.418 tors. eta vs tors. theta energy: -7.133 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -103.099928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.099928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.130472 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.008 local terms energy: -34.576679 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -7.865 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -104.244609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281724 (E_RNA) where: Base-Base interactions energy: -69.974 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.534 local terms energy: -33.774265 where: bonds (distance) C4'-P energy: -2.844 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -9.077 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -98.413510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.426053 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.576 local terms energy: -29.936929 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -4.529 flat angles C4'-P-C4' energy: -7.589 flat angles P-C4'-P energy: -2.383 tors. eta vs tors. theta energy: -8.915 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: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -98.736448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.736448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.842745 (E_RNA) where: Base-Base interactions energy: -63.928 where: short stacking energy: -25.717 Base-Backbone interact. energy: -0.032 local terms energy: -34.882723 where: bonds (distance) C4'-P energy: -6.312 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -93.261587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.261587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.267766 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.582 local terms energy: -29.837631 where: bonds (distance) C4'-P energy: -5.298 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -1.105 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -98.592976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.592976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.620974 (E_RNA) where: Base-Base interactions energy: -63.627 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.211 local terms energy: -34.782178 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.124 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -5.319 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -91.157726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.157726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.264489 (E_RNA) where: Base-Base interactions energy: -58.032 where: short stacking energy: -19.354 Base-Backbone interact. energy: -0.425 local terms energy: -32.807493 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -107.245667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.245667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.245667 (E_RNA) where: Base-Base interactions energy: -70.657 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.056 local terms energy: -36.532123 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -110.174712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.174712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.174712 (E_RNA) where: Base-Base interactions energy: -71.585 where: short stacking energy: -29.409 Base-Backbone interact. energy: -1.276 local terms energy: -37.314077 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -7.226 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -105.061965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.061965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.110364 (E_RNA) where: Base-Base interactions energy: -66.718 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.924 local terms energy: -37.468619 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -7.467 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: 90 Temperature: 1.050000 Total energy: -102.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.169571 (E_RNA) where: Base-Base interactions energy: -68.551 where: short stacking energy: -32.020 Base-Backbone interact. energy: -0.000 local terms energy: -33.618040 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -106.939368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.939368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.940279 (E_RNA) where: Base-Base interactions energy: -69.218 where: short stacking energy: -28.219 Base-Backbone interact. energy: -1.587 local terms energy: -36.135818 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -8.079 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: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -101.930361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.930361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.005043 (E_RNA) where: Base-Base interactions energy: -68.563 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.042 local terms energy: -33.400644 where: bonds (distance) C4'-P energy: -6.678 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -3.635 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -98.573228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.573228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.625139 (E_RNA) where: Base-Base interactions energy: -69.176 where: short stacking energy: -25.045 Base-Backbone interact. energy: -1.459 local terms energy: -27.990089 where: bonds (distance) C4'-P energy: -3.613 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -7.003 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -96.212725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.212725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.226765 (E_RNA) where: Base-Base interactions energy: -62.360 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.000 local terms energy: -33.866600 where: bonds (distance) C4'-P energy: -4.774 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -6.613 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -94.875474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.875474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.879098 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -24.121 Base-Backbone interact. energy: -0.001 local terms energy: -28.101871 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.165 flat angles P-C4'-P energy: 0.876 tors. eta vs tors. theta energy: -7.564 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: 90 Temperature: 1.350000 Total energy: -89.333266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.333266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.465404 (E_RNA) where: Base-Base interactions energy: -58.703 where: short stacking energy: -21.551 Base-Backbone interact. energy: -0.099 local terms energy: -30.663881 where: bonds (distance) C4'-P energy: -3.708 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.875 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -108.082800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.082800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.126674 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.203 local terms energy: -37.965531 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -6.107 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -105.178673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.178673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210869 (E_RNA) where: Base-Base interactions energy: -72.151 where: short stacking energy: -32.268 Base-Backbone interact. energy: -0.001 local terms energy: -33.058888 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -7.337 flat angles C4'-P-C4' energy: -3.720 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -8.115 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: 91 Temperature: 1.000000 Total energy: -105.928831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.928831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.958322 (E_RNA) where: Base-Base interactions energy: -69.994 where: short stacking energy: -27.627 Base-Backbone interact. energy: -0.732 local terms energy: -35.231818 where: bonds (distance) C4'-P energy: -5.403 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -4.653 tors. eta vs tors. theta energy: -8.603 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: 91 Temperature: 1.050000 Total energy: -101.421091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.421091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.421091 (E_RNA) where: Base-Base interactions energy: -62.349 where: short stacking energy: -19.321 Base-Backbone interact. energy: -0.899 local terms energy: -38.172589 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.000 (S_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: 91 Temperature: 1.100000 Total energy: -102.976730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.976730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.980538 (E_RNA) where: Base-Base interactions energy: -69.695 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.002 local terms energy: -33.283648 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -4.900 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -102.024753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.024753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.125301 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -27.315 Base-Backbone interact. energy: 0.272 local terms energy: -37.014740 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -96.580246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.580246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.895082 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -24.520 Base-Backbone interact. energy: 0.425 local terms energy: -35.963767 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -6.176 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -103.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.355879 (E_RNA) where: Base-Base interactions energy: -67.893 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.001 local terms energy: -35.462150 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -5.340 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -90.221155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.221155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.231636 (E_RNA) where: Base-Base interactions energy: -58.922 where: short stacking energy: -28.077 Base-Backbone interact. energy: 0.435 local terms energy: -31.744650 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -2.447 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -6.901 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -90.843358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.843358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.967757 (E_RNA) where: Base-Base interactions energy: -66.285 where: short stacking energy: -26.161 Base-Backbone interact. energy: -0.211 local terms energy: -24.472011 where: bonds (distance) C4'-P energy: -3.275 bonds (distance) P-C4' energy: -5.259 flat angles C4'-P-C4' energy: -5.095 flat angles P-C4'-P energy: -4.337 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -108.152784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.152784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.160167 (E_RNA) where: Base-Base interactions energy: -75.816 where: short stacking energy: -32.162 Base-Backbone interact. energy: -0.460 local terms energy: -31.884608 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -6.435 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -110.154754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.154754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.154754 (E_RNA) where: Base-Base interactions energy: -70.815 where: short stacking energy: -28.127 Base-Backbone interact. energy: -0.492 local terms energy: -38.847259 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -5.300 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -105.180016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.180016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237538 (E_RNA) where: Base-Base interactions energy: -72.680 where: short stacking energy: -30.224 Base-Backbone interact. energy: -0.010 local terms energy: -32.548232 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: 0.318 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -103.667487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.667487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.671596 (E_RNA) where: Base-Base interactions energy: -68.580 where: short stacking energy: -25.434 Base-Backbone interact. energy: -0.843 local terms energy: -34.248945 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -4.262 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -101.260333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.260333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.263500 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -28.227 Base-Backbone interact. energy: -1.202 local terms energy: -31.743008 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -5.471 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -6.680 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: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -103.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.460813 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.503 local terms energy: -31.642116 where: bonds (distance) C4'-P energy: -5.742 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -6.939 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -99.345461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.345461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.395943 (E_RNA) where: Base-Base interactions energy: -64.139 where: short stacking energy: -30.039 Base-Backbone interact. energy: -0.006 local terms energy: -35.250336 where: bonds (distance) C4'-P energy: -4.433 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -9.398 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -97.394578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.394578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.421050 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -21.720 Base-Backbone interact. energy: -0.001 local terms energy: -33.393165 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -97.201975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.201975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.598195 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.233 local terms energy: -35.476729 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -2.336 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -91.199758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.199758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.199758 (E_RNA) where: Base-Base interactions energy: -59.014 where: short stacking energy: -17.934 Base-Backbone interact. energy: 0.072 local terms energy: -32.257768 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -3.869 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -7.249 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -110.389073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.452660 (E_RNA) where: Base-Base interactions energy: -72.654 where: short stacking energy: -31.936 Base-Backbone interact. energy: -1.148 local terms energy: -36.650320 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -8.567 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -107.831720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.831720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.831720 (E_RNA) where: Base-Base interactions energy: -72.140 where: short stacking energy: -28.610 Base-Backbone interact. energy: -0.001 local terms energy: -35.690110 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -6.537 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -105.441982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441982 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.096 local terms energy: -37.105911 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -7.871 flat angles C4'-P-C4' energy: -8.717 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -5.939 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: 4, replica: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -99.287042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.287042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.287042 (E_RNA) where: Base-Base interactions energy: -66.825 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.355 local terms energy: -32.107645 where: bonds (distance) C4'-P energy: -4.321 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -100.539107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.539107 (E_RNA) where: Base-Base interactions energy: -66.745 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.110 local terms energy: -33.683841 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -2.548 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -97.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.579045 (E_RNA) where: Base-Base interactions energy: -66.004 where: short stacking energy: -25.563 Base-Backbone interact. energy: -0.070 local terms energy: -31.504203 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -6.771 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -92.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.887590 (E_RNA) where: Base-Base interactions energy: -60.937 where: short stacking energy: -25.029 Base-Backbone interact. energy: -0.299 local terms energy: -31.651375 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.266 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -1.109 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -100.148161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.148161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.148161 (E_RNA) where: Base-Base interactions energy: -69.286 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.006 local terms energy: -30.856475 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -1.541 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -87.446236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.446236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.488388 (E_RNA) where: Base-Base interactions energy: -56.066 where: short stacking energy: -19.049 Base-Backbone interact. energy: -0.185 local terms energy: -31.237587 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -6.696 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -4.516 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -95.904988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.904988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.098389 (E_RNA) where: Base-Base interactions energy: -61.070 where: short stacking energy: -29.128 Base-Backbone interact. energy: -0.000 local terms energy: -35.028539 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -109.681849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.681849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.774120 (E_RNA) where: Base-Base interactions energy: -73.373 where: short stacking energy: -31.523 Base-Backbone interact. energy: -1.075 local terms energy: -35.325901 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.147 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -107.523238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.523238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.600801 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -28.892 Base-Backbone interact. energy: -0.025 local terms energy: -37.597354 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -9.465 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -102.886438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.886438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.965422 (E_RNA) where: Base-Base interactions energy: -69.708 where: short stacking energy: -29.021 Base-Backbone interact. energy: -0.450 local terms energy: -32.807446 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -3.317 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -102.397070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.397070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.434087 (E_RNA) where: Base-Base interactions energy: -64.857 where: short stacking energy: -26.062 Base-Backbone interact. energy: -1.440 local terms energy: -36.136610 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -103.930951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.930951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.951557 (E_RNA) where: Base-Base interactions energy: -68.087 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.002 local terms energy: -35.862747 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -99.283092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.283092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.348447 (E_RNA) where: Base-Base interactions energy: -61.994 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.218 local terms energy: -37.136746 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -101.364618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.364618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373440 (E_RNA) where: Base-Base interactions energy: -70.486 where: short stacking energy: -29.435 Base-Backbone interact. energy: -1.106 local terms energy: -29.781811 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -8.011 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -94.097190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.097190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.445567 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -25.200 Base-Backbone interact. energy: -0.048 local terms energy: -29.975090 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -4.907 flat angles P-C4'-P energy: -2.520 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -81.829946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.829946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.682008 (E_RNA) where: Base-Base interactions energy: -56.801 where: short stacking energy: -23.624 Base-Backbone interact. energy: -0.003 local terms energy: -29.877654 where: bonds (distance) C4'-P energy: -3.737 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -95.461123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.461123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.481893 (E_RNA) where: Base-Base interactions energy: -60.638 where: short stacking energy: -24.159 Base-Backbone interact. energy: -0.015 local terms energy: -34.828669 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.272 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -9.381 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -106.996914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.999980 (E_RNA) where: Base-Base interactions energy: -72.826 where: short stacking energy: -29.415 Base-Backbone interact. energy: -0.036 local terms energy: -34.137494 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.205 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -7.810 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -110.330875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.330875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342472 (E_RNA) where: Base-Base interactions energy: -71.165 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.918 local terms energy: -38.259579 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -7.485 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: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -105.314455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.314455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.392019 (E_RNA) where: Base-Base interactions energy: -72.483 where: short stacking energy: -30.956 Base-Backbone interact. energy: -0.507 local terms energy: -32.402629 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -103.079376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.079376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.079376 (E_RNA) where: Base-Base interactions energy: -68.419 where: short stacking energy: -27.008 Base-Backbone interact. energy: -0.727 local terms energy: -33.932669 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.435 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -8.026 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: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -102.550174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550174 (E_RNA) where: Base-Base interactions energy: -66.706 where: short stacking energy: -27.374 Base-Backbone interact. energy: -1.554 local terms energy: -34.290160 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -5.951 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -100.797437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.797437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.026877 (E_RNA) where: Base-Base interactions energy: -66.092 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.165 local terms energy: -34.769911 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.354 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -8.818 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -99.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.896335 (E_RNA) where: Base-Base interactions energy: -66.639 where: short stacking energy: -27.218 Base-Backbone interact. energy: -0.368 local terms energy: -32.889963 where: bonds (distance) C4'-P energy: -3.949 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -93.642526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.728741 (E_RNA) where: Base-Base interactions energy: -64.193 where: short stacking energy: -30.052 Base-Backbone interact. energy: -0.032 local terms energy: -29.503743 where: bonds (distance) C4'-P energy: -4.880 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -3.882 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -8.638 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -95.316511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.316511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.433147 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -24.589 Base-Backbone interact. energy: -0.338 local terms energy: -30.093004 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.494 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -5.113 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -92.043424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.043424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.170381 (E_RNA) where: Base-Base interactions energy: -62.461 where: short stacking energy: -24.233 Base-Backbone interact. energy: -0.016 local terms energy: -29.693652 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.076 flat angles P-C4'-P energy: -1.514 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -105.452118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.452118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.473683 (E_RNA) where: Base-Base interactions energy: -70.021 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.577 local terms energy: -34.875545 where: bonds (distance) C4'-P energy: -6.213 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -103.367144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.367144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.367144 (E_RNA) where: Base-Base interactions energy: -71.449 where: short stacking energy: -28.198 Base-Backbone interact. energy: -1.484 local terms energy: -30.434254 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.484 flat angles C4'-P-C4' energy: -5.813 flat angles P-C4'-P energy: -4.507 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -102.349721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349721 (E_RNA) where: Base-Base interactions energy: -70.207 where: short stacking energy: -30.132 Base-Backbone interact. energy: -0.002 local terms energy: -32.141099 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.641 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -107.140502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.140502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150308 (E_RNA) where: Base-Base interactions energy: -73.159 where: short stacking energy: -31.469 Base-Backbone interact. energy: 1.577 local terms energy: -35.568558 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -3.719 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -9.427 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: 96 Temperature: 1.100000 Total energy: -100.176950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.176950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211048 (E_RNA) where: Base-Base interactions energy: -65.597 where: short stacking energy: -25.320 Base-Backbone interact. energy: -1.575 local terms energy: -33.039060 where: bonds (distance) C4'-P energy: -6.454 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -3.766 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -101.643776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.643776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651121 (E_RNA) where: Base-Base interactions energy: -66.472 where: short stacking energy: -29.479 Base-Backbone interact. energy: -1.425 local terms energy: -33.753978 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.984 flat angles C4'-P-C4' energy: -6.397 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -101.522719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.522719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.525285 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -31.946 Base-Backbone interact. energy: -0.737 local terms energy: -34.954839 where: bonds (distance) C4'-P energy: -5.330 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -7.856 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.358812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.358812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.504816 (E_RNA) where: Base-Base interactions energy: -59.216 where: short stacking energy: -26.218 Base-Backbone interact. energy: -1.598 local terms energy: -33.691018 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -87.682042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.682042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.825704 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -22.056 Base-Backbone interact. energy: -1.918 local terms energy: -27.985076 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -5.517 flat angles P-C4'-P energy: -3.109 tors. eta vs tors. theta energy: -3.540 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -89.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.308047 (E_RNA) where: Base-Base interactions energy: -58.927 where: short stacking energy: -19.358 Base-Backbone interact. energy: -0.000 local terms energy: -30.381221 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -4.022 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -107.556448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.556448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568393 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -27.192 Base-Backbone interact. energy: -0.650 local terms energy: -37.360220 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.137 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -106.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787766 (E_RNA) where: Base-Base interactions energy: -67.588 where: short stacking energy: -30.036 Base-Backbone interact. energy: -1.119 local terms energy: -38.080042 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -4.756 tors. eta vs tors. theta energy: -8.697 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: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -99.495066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.495066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.495066 (E_RNA) where: Base-Base interactions energy: -64.792 where: short stacking energy: -28.327 Base-Backbone interact. energy: -0.026 local terms energy: -34.677636 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -103.866138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.866138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.882755 (E_RNA) where: Base-Base interactions energy: -72.821 where: short stacking energy: -28.973 Base-Backbone interact. energy: -1.172 local terms energy: -29.890356 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -4.054 flat angles P-C4'-P energy: -2.342 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -102.391780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.391780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420386 (E_RNA) where: Base-Base interactions energy: -69.008 where: short stacking energy: -27.200 Base-Backbone interact. energy: -0.033 local terms energy: -33.379890 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -6.473 flat angles P-C4'-P energy: -5.184 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -102.130451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.130451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.188935 (E_RNA) where: Base-Base interactions energy: -65.774 where: short stacking energy: -35.337 Base-Backbone interact. energy: -0.025 local terms energy: -36.389807 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -4.763 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -91.892801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.892801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.198837 (E_RNA) where: Base-Base interactions energy: -58.851 where: short stacking energy: -23.636 Base-Backbone interact. energy: -0.215 local terms energy: -33.132709 where: bonds (distance) C4'-P energy: -5.911 bonds (distance) P-C4' energy: -7.015 flat angles C4'-P-C4' energy: -6.447 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -89.256055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.256055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.257691 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -22.160 Base-Backbone interact. energy: -0.334 local terms energy: -26.827508 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -3.286 flat angles C4'-P-C4' energy: -8.237 flat angles P-C4'-P energy: -3.672 tors. eta vs tors. theta energy: -4.302 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: 97 Temperature: 1.300000 Total energy: -97.545097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.545097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624468 (E_RNA) where: Base-Base interactions energy: -62.704 where: short stacking energy: -22.388 Base-Backbone interact. energy: -0.449 local terms energy: -34.471456 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -89.461078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.461078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.461078 (E_RNA) where: Base-Base interactions energy: -61.231 where: short stacking energy: -26.381 Base-Backbone interact. energy: -1.124 local terms energy: -27.105754 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -4.681 flat angles P-C4'-P energy: -3.600 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: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -109.104645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.104645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.149572 (E_RNA) where: Base-Base interactions energy: -71.060 where: short stacking energy: -27.484 Base-Backbone interact. energy: -1.092 local terms energy: -36.997291 where: bonds (distance) C4'-P energy: -7.659 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -110.634137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.634137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.977057 (E_RNA) where: Base-Base interactions energy: -72.926 where: short stacking energy: -31.118 Base-Backbone interact. energy: -0.352 local terms energy: -37.699881 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -105.544764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.544764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.592783 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -26.499 Base-Backbone interact. energy: -0.571 local terms energy: -34.361186 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.540 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -106.688161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.688161 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -30.350 Base-Backbone interact. energy: -1.870 local terms energy: -35.766816 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -6.349 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -102.098578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.098578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104344 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -28.993 Base-Backbone interact. energy: -0.370 local terms energy: -34.471390 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.712 flat angles P-C4'-P energy: -5.464 tors. eta vs tors. theta energy: -7.926 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -101.471685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471685 (E_RNA) where: Base-Base interactions energy: -65.129 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.828 local terms energy: -35.514560 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.823 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -102.149454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.149454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178322 (E_RNA) where: Base-Base interactions energy: -70.448 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.440 local terms energy: -31.290476 where: bonds (distance) C4'-P energy: -6.786 bonds (distance) P-C4' energy: -4.214 flat angles C4'-P-C4' energy: -6.121 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -96.771964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.771964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.781779 (E_RNA) where: Base-Base interactions energy: -60.882 where: short stacking energy: -25.615 Base-Backbone interact. energy: -0.001 local terms energy: -35.898677 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -2.246 tors. eta vs tors. theta energy: -8.542 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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -99.897093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.897093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.925933 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -25.460 Base-Backbone interact. energy: -0.072 local terms energy: -36.139796 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -94.313598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.313598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.567742 (E_RNA) where: Base-Base interactions energy: -61.615 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.012 local terms energy: -32.940245 where: bonds (distance) C4'-P energy: -6.010 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -4.335 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -104.156941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.156941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.156941 (E_RNA) where: Base-Base interactions energy: -70.668 where: short stacking energy: -28.736 Base-Backbone interact. energy: -0.521 local terms energy: -32.967826 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -4.365 tors. eta vs tors. theta energy: -5.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -103.623997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.623997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.636703 (E_RNA) where: Base-Base interactions energy: -72.219 where: short stacking energy: -29.491 Base-Backbone interact. energy: 0.383 local terms energy: -31.801284 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -6.110 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -5.669 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: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -104.328533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.366868 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -28.760 Base-Backbone interact. energy: -0.059 local terms energy: -34.957266 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -6.921 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -8.049 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: 99 Temperature: 1.050000 Total energy: -100.116678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.169164 (E_RNA) where: Base-Base interactions energy: -64.865 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.005 local terms energy: -35.299240 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -6.746 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -104.404683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.404683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.408212 (E_RNA) where: Base-Base interactions energy: -73.870 where: short stacking energy: -30.515 Base-Backbone interact. energy: 0.953 local terms energy: -31.491257 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.009 flat angles P-C4'-P energy: -2.422 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -99.819172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.819172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.841780 (E_RNA) where: Base-Base interactions energy: -64.123 where: short stacking energy: -26.310 Base-Backbone interact. energy: 0.046 local terms energy: -35.765071 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.018 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -101.626820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.626820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.710812 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -25.350 Base-Backbone interact. energy: -0.739 local terms energy: -33.064059 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.147 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -8.341 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -93.666428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.666428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.671610 (E_RNA) where: Base-Base interactions energy: -61.547 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.504 local terms energy: -31.620597 where: bonds (distance) C4'-P energy: -5.402 bonds (distance) P-C4' energy: -5.105 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.766 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -92.453252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.453252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.535341 (E_RNA) where: Base-Base interactions energy: -64.619 where: short stacking energy: -27.575 Base-Backbone interact. energy: 0.120 local terms energy: -28.035985 where: bonds (distance) C4'-P energy: -2.809 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -6.903 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -95.120274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.120274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127291 (E_RNA) where: Base-Base interactions energy: -62.602 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.053 local terms energy: -32.471753 where: bonds (distance) C4'-P energy: -6.644 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.010 flat angles P-C4'-P energy: -2.792 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -105.621328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.621328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.664217 (E_RNA) where: Base-Base interactions energy: -67.225 where: short stacking energy: -26.280 Base-Backbone interact. energy: -1.372 local terms energy: -37.066967 where: bonds (distance) C4'-P energy: -5.306 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -7.042 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: 100 Temperature: 0.950000 Total energy: -102.947643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.947643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.947643 (E_RNA) where: Base-Base interactions energy: -69.430 where: short stacking energy: -27.085 Base-Backbone interact. energy: -0.268 local terms energy: -33.249920 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -102.427194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.427194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.445123 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -31.561 Base-Backbone interact. energy: -0.321 local terms energy: -35.387041 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -4.772 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -104.440204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.440204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.458941 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -29.812 Base-Backbone interact. energy: 0.153 local terms energy: -31.609886 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -5.467 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -5.996 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: 100 Temperature: 1.100000 Total energy: -104.730164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730164 (E_RNA) where: Base-Base interactions energy: -69.301 where: short stacking energy: -25.059 Base-Backbone interact. energy: -0.193 local terms energy: -35.235991 where: bonds (distance) C4'-P energy: -5.277 bonds (distance) P-C4' energy: -7.199 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -104.408314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.408314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.417092 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -27.633 Base-Backbone interact. energy: -0.118 local terms energy: -35.011542 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -5.716 flat angles C4'-P-C4' energy: -6.649 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -7.604 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: 100 Temperature: 1.200000 Total energy: -98.248740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.248740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.364415 (E_RNA) where: Base-Base interactions energy: -68.699 where: short stacking energy: -26.103 Base-Backbone interact. energy: -0.765 local terms energy: -28.900986 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -6.533 flat angles C4'-P-C4' energy: -5.035 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.709383 (E_RNA) where: Base-Base interactions energy: -63.340 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.115 local terms energy: -34.253916 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -5.681 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -95.721817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.721817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.755087 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -27.233 Base-Backbone interact. energy: -0.000 local terms energy: -33.264626 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.981 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -3.924 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -95.649478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.649478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.657681 (E_RNA) where: Base-Base interactions energy: -65.755 where: short stacking energy: -24.145 Base-Backbone interact. energy: -1.467 local terms energy: -28.435967 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -3.771 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -5.238 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -107.215645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.215645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.232980 (E_RNA) where: Base-Base interactions energy: -69.054 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.579 local terms energy: -37.600441 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -107.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.635965 (E_RNA) where: Base-Base interactions energy: -72.022 where: short stacking energy: -29.376 Base-Backbone interact. energy: -0.960 local terms energy: -34.654139 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -108.219615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.219615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.219615 (E_RNA) where: Base-Base interactions energy: -69.058 where: short stacking energy: -28.178 Base-Backbone interact. energy: -1.311 local terms energy: -37.850477 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -107.835404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.835404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835404 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -28.950 Base-Backbone interact. energy: -0.018 local terms energy: -37.362736 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: -0.000 (S_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: -102.445731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467997 (E_RNA) where: Base-Base interactions energy: -68.679 where: short stacking energy: -27.140 Base-Backbone interact. energy: -1.393 local terms energy: -32.396122 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.172 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -96.727686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.727686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.727686 (E_RNA) where: Base-Base interactions energy: -62.850 where: short stacking energy: -24.515 Base-Backbone interact. energy: -0.375 local terms energy: -33.502479 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.898 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -96.425416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.425416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.428414 (E_RNA) where: Base-Base interactions energy: -66.563 where: short stacking energy: -23.718 Base-Backbone interact. energy: -0.594 local terms energy: -29.271704 where: bonds (distance) C4'-P energy: -5.929 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -4.484 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -91.800250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.800250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.809283 (E_RNA) where: Base-Base interactions energy: -59.457 where: short stacking energy: -21.393 Base-Backbone interact. energy: -0.495 local terms energy: -31.856921 where: bonds (distance) C4'-P energy: -3.778 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -91.681173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.681173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.738122 (E_RNA) where: Base-Base interactions energy: -60.708 where: short stacking energy: -26.284 Base-Backbone interact. energy: 0.478 local terms energy: -31.507267 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -6.657 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: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -87.491670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.491670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.494179 (E_RNA) where: Base-Base interactions energy: -56.387 where: short stacking energy: -21.792 Base-Backbone interact. energy: -0.088 local terms energy: -31.019182 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -4.265 tors. eta vs tors. theta energy: -3.522 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) replica 2 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1397113 moves confirmed later: 1569525 all moves confirmed: 2966638 percent of confirmed moves: 1.854149 current total energy: -94.552520 recalc. total energy: -94.552520 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1258846 moves confirmed later: 1403419 all moves confirmed: 2662265 percent of confirmed moves: 1.663916 current total energy: -93.549943 recalc. total energy: -93.549943 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1337662 moves confirmed later: 1509058 all moves confirmed: 2846720 percent of confirmed moves: 1.779200 current total energy: -90.789361 recalc. total energy: -90.789361 replica 6 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1302004 moves confirmed later: 1457444 all moves confirmed: 2759448 percent of confirmed moves: 1.724655 current total energy: -70.142597 recalc. total energy: -70.142597 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1377856 moves confirmed later: 1549059 all moves confirmed: 2926915 percent of confirmed moves: 1.829322 current total energy: -75.754712 recalc. total energy: -75.754712 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1303702 moves confirmed later: 1467448 all moves confirmed: 2771150 percent of confirmed moves: 1.731969 current total energy: -71.700509 recalc. total energy: -71.700509 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1313988 moves confirmed later: 1472815 all moves confirmed: 2786803 percent of confirmed moves: 1.741752 current total energy: -57.328669 recalc. total energy: -57.328669 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1298026 moves confirmed later: 1456367 all moves confirmed: 2754393 percent of confirmed moves: 1.721496 current total energy: -55.840215 recalc. total energy: -55.840215 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1345186 moves confirmed later: 1510165 all moves confirmed: 2855351 percent of confirmed moves: 1.784594 current total energy: -61.646152 recalc. total energy: -61.646152 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1298422 moves confirmed later: 1459724 all moves confirmed: 2758146 percent of confirmed moves: 1.723841 current total energy: -32.972472 recalc. total energy: -32.972472 out arg RESULTS//1/Tetraloop_10_steps-5bc544e8_01 Time of doing 1600000 iterations: 146.266 seconds