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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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-b9d7a785/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-b9d7a785/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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539456 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.005 local terms energy: -34.327659 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -6.542 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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080997 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.846 local terms energy: -35.656915 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -100.797150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.797150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.807530 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -24.466 Base-Backbone interact. energy: -1.738 local terms energy: -36.221936 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -96.102240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.102240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.219381 (E_RNA) where: Base-Base interactions energy: -62.023 where: short stacking energy: -32.773 Base-Backbone interact. energy: -0.036 local terms energy: -34.160366 where: bonds (distance) C4'-P energy: -5.432 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -7.538 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351240 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.013 local terms energy: -29.805887 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417406 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.137 local terms energy: -34.436138 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749475 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.104 local terms energy: -28.546585 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -107.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.881557 (E_RNA) where: Base-Base interactions energy: -70.612 where: short stacking energy: -30.713 Base-Backbone interact. energy: -1.154 local terms energy: -36.115541 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 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: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -88.658888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.816298 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -28.823 Base-Backbone interact. energy: -0.002 local terms energy: -29.367866 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -4.477 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399569 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.915 local terms energy: -36.394526 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -3.820 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: 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -94.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.652563 (E_RNA) where: Base-Base interactions energy: -60.710 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.089 local terms energy: -33.853069 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -7.671 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: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957414 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -31.314 Base-Backbone interact. energy: -1.632 local terms energy: -28.731398 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -5.796 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724580 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.277 local terms energy: -25.717234 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -111.136085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.136085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.136085 (E_RNA) where: Base-Base interactions energy: -71.039 where: short stacking energy: -29.409 Base-Backbone interact. energy: -1.305 local terms energy: -38.792257 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.863764 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.317 local terms energy: -34.300542 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -93.293122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.293122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.295668 (E_RNA) where: Base-Base interactions energy: -62.300 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.197 local terms energy: -30.798631 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -4.037 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -97.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591799 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.641 local terms energy: -36.345508 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 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: -79.966182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.988348 (E_RNA) where: Base-Base interactions energy: -58.086 where: short stacking energy: -21.182 Base-Backbone interact. energy: -0.344 local terms energy: -21.558892 where: bonds (distance) C4'-P energy: -2.662 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -1.028 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.377122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.391801 (E_RNA) where: Base-Base interactions energy: -58.560 where: short stacking energy: -21.639 Base-Backbone interact. energy: -0.529 local terms energy: -32.302900 where: bonds (distance) C4'-P energy: -4.098 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -112.805865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.805865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.833030 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -29.334 Base-Backbone interact. energy: -1.691 local terms energy: -40.426638 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -9.390 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -105.186833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.186833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.244719 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -22.439 Base-Backbone interact. energy: -0.046 local terms energy: -35.131077 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -98.868759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.868759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.891723 (E_RNA) where: Base-Base interactions energy: -66.722 where: short stacking energy: -31.666 Base-Backbone interact. energy: -0.001 local terms energy: -32.168955 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.470874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474700 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.014 local terms energy: -34.391716 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -7.689 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: 7 Temperature: 1.200000 Total energy: -101.524041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.524041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.804625 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -30.302 Base-Backbone interact. energy: -0.695 local terms energy: -35.307880 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -8.137 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -94.136533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.144610 (E_RNA) where: Base-Base interactions energy: -58.682 where: short stacking energy: -24.724 Base-Backbone interact. energy: -0.825 local terms energy: -34.637667 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -81.923254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.923254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.974932 (E_RNA) where: Base-Base interactions energy: -54.864 where: short stacking energy: -21.345 Base-Backbone interact. energy: -0.060 local terms energy: -27.050242 where: bonds (distance) C4'-P energy: -3.601 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -98.645063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.645063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.652251 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -19.323 Base-Backbone interact. energy: -0.575 local terms energy: -38.880201 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -8.022 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -8.692 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: 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.250177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.250177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.416860 (E_RNA) where: Base-Base interactions energy: -67.571 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.452 local terms energy: -36.393652 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -5.664 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -108.353041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.353041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.353041 (E_RNA) where: Base-Base interactions energy: -69.506 where: short stacking energy: -27.714 Base-Backbone interact. energy: -1.305 local terms energy: -37.541816 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.685 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486587 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.686 local terms energy: -36.414522 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104539 (E_RNA) where: Base-Base interactions energy: -70.052 where: short stacking energy: -30.025 Base-Backbone interact. energy: -1.375 local terms energy: -31.677454 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.456119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.456119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.456119 (E_RNA) where: Base-Base interactions energy: -70.392 where: short stacking energy: -21.626 Base-Backbone interact. energy: -0.536 local terms energy: -28.528582 where: bonds (distance) C4'-P energy: -2.992 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -101.547337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.547337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.582695 (E_RNA) where: Base-Base interactions energy: -68.988 where: short stacking energy: -30.006 Base-Backbone interact. energy: -1.463 local terms energy: -31.132579 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -4.511 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -94.293303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.349014 (E_RNA) where: Base-Base interactions energy: -59.694 where: short stacking energy: -26.364 Base-Backbone interact. energy: -0.086 local terms energy: -34.568684 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -92.182286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.182286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.362673 (E_RNA) where: Base-Base interactions energy: -60.166 where: short stacking energy: -17.856 Base-Backbone interact. energy: -0.409 local terms energy: -31.787655 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -5.376 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -90.143197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.143197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213754 (E_RNA) where: Base-Base interactions energy: -55.482 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.645 local terms energy: -34.086788 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -107.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.114311 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -26.045 Base-Backbone interact. energy: -0.007 local terms energy: -37.089775 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -5.318 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -105.372553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.401263 (E_RNA) where: Base-Base interactions energy: -70.908 where: short stacking energy: -28.848 Base-Backbone interact. energy: -1.068 local terms energy: -33.425284 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -5.575 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -7.338 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -103.175325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.175325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.211319 (E_RNA) where: Base-Base interactions energy: -64.254 where: short stacking energy: -22.957 Base-Backbone interact. energy: -0.277 local terms energy: -38.679593 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.949 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -103.375160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.375160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.457201 (E_RNA) where: Base-Base interactions energy: -72.956 where: short stacking energy: -30.965 Base-Backbone interact. energy: -0.599 local terms energy: -29.902497 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -3.836 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -100.006820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.006820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.119408 (E_RNA) where: Base-Base interactions energy: -64.491 where: short stacking energy: -24.685 Base-Backbone interact. energy: 0.055 local terms energy: -35.683186 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -7.832 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -100.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.685756 (E_RNA) where: Base-Base interactions energy: -68.094 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.100 local terms energy: -32.492381 where: bonds (distance) C4'-P energy: -5.833 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -6.892 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -6.273 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: 9 Temperature: 1.250000 Total energy: -94.067722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.067722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.071077 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -25.693 Base-Backbone interact. energy: -0.003 local terms energy: -32.877392 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -5.885 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -7.831 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: 5 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.605570 (E_RNA) where: Base-Base interactions energy: -58.055 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.001 local terms energy: -32.549345 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -4.533 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: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -90.731730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.731730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.731730 (E_RNA) where: Base-Base interactions energy: -59.911 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.007 local terms energy: -30.814084 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -8.259 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -111.971466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.971466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.971466 (E_RNA) where: Base-Base interactions energy: -73.961 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.818 local terms energy: -37.192043 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -8.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -109.344492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.344492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.344492 (E_RNA) where: Base-Base interactions energy: -70.254 where: short stacking energy: -27.338 Base-Backbone interact. energy: -0.003 local terms energy: -39.088210 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -7.846 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: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -101.419042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.419042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.419042 (E_RNA) where: Base-Base interactions energy: -66.347 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.016 local terms energy: -35.055812 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.348 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -103.879343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.881350 (E_RNA) where: Base-Base interactions energy: -69.311 where: short stacking energy: -25.364 Base-Backbone interact. energy: 1.099 local terms energy: -35.669988 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -7.316 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -98.667759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.667759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.791318 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -24.852 Base-Backbone interact. energy: -0.048 local terms energy: -36.732790 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.556 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -6.727 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: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -96.300510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.300510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.300510 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.656 local terms energy: -28.167634 where: bonds (distance) C4'-P energy: -4.052 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.549 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -96.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.069054 (E_RNA) where: Base-Base interactions energy: -65.204 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.031 local terms energy: -31.833547 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.075 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -6.631 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -95.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.476973 (E_RNA) where: Base-Base interactions energy: -61.787 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.119 local terms energy: -33.571521 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -95.243740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.243740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.243740 (E_RNA) where: Base-Base interactions energy: -66.711 where: short stacking energy: -21.993 Base-Backbone interact. energy: 0.041 local terms energy: -28.573660 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -6.081 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: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -109.148327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.148327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.278427 (E_RNA) where: Base-Base interactions energy: -71.619 where: short stacking energy: -30.137 Base-Backbone interact. energy: -0.655 local terms energy: -37.004131 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.311 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -8.627 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -107.508777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508777 (E_RNA) where: Base-Base interactions energy: -68.266 where: short stacking energy: -27.003 Base-Backbone interact. energy: -1.344 local terms energy: -37.899041 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -4.832 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -105.082789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.082789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169080 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -32.017 Base-Backbone interact. energy: -1.584 local terms energy: -34.706545 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -9.343 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -104.910710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.910710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.990407 (E_RNA) where: Base-Base interactions energy: -72.553 where: short stacking energy: -29.503 Base-Backbone interact. energy: -0.001 local terms energy: -32.436714 where: bonds (distance) C4'-P energy: -3.456 bonds (distance) P-C4' energy: -8.806 flat angles C4'-P-C4' energy: -8.273 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -95.910193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.910193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.963841 (E_RNA) where: Base-Base interactions energy: -61.261 where: short stacking energy: -24.474 Base-Backbone interact. energy: -0.014 local terms energy: -34.689065 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -97.342469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.342469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.342469 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.722 local terms energy: -33.826296 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -4.698 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: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.021984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.063955 (E_RNA) where: Base-Base interactions energy: -64.924 where: short stacking energy: -24.294 Base-Backbone interact. energy: -0.715 local terms energy: -31.425023 where: bonds (distance) C4'-P energy: -4.740 bonds (distance) P-C4' energy: -5.650 flat angles C4'-P-C4' energy: -5.928 flat angles P-C4'-P energy: -5.763 tors. eta vs tors. theta energy: -9.344 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -50.960741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -50.960741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.761664 (E_RNA) where: Base-Base interactions energy: -23.630 where: short stacking energy: -23.295 Base-Backbone interact. energy: -0.118 local terms energy: -35.013876 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -4.889 Dist. restrs. and SS energy: 7.801 (S_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: 11 Temperature: 1.350000 Total energy: -94.265899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.265899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275306 (E_RNA) where: Base-Base interactions energy: -68.113 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.676 local terms energy: -25.485953 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -1.869 flat angles C4'-P-C4' energy: -5.779 flat angles P-C4'-P energy: -2.267 tors. eta vs tors. theta energy: -8.472 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: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -108.887102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.887102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.922392 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -32.097 Base-Backbone interact. energy: -1.010 local terms energy: -36.926353 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -107.737066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.737066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738549 (E_RNA) where: Base-Base interactions energy: -71.437 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.000 local terms energy: -36.301433 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.705 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -107.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.080439 (E_RNA) where: Base-Base interactions energy: -71.099 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.157 local terms energy: -35.824898 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.620 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -9.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -102.388306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.388306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.433876 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -24.809 Base-Backbone interact. energy: -0.505 local terms energy: -34.043972 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -6.848 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.258565 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.027 local terms energy: -33.696329 where: bonds (distance) C4'-P energy: -5.974 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -8.622 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -99.946738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.946738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.946738 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -28.290 Base-Backbone interact. energy: -0.138 local terms energy: -32.754693 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -96.860194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.860194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.860194 (E_RNA) where: Base-Base interactions energy: -61.161 where: short stacking energy: -20.840 Base-Backbone interact. energy: -1.031 local terms energy: -34.668476 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -6.149 flat angles C4'-P-C4' energy: -8.802 flat angles P-C4'-P energy: -7.000 tors. eta vs tors. theta energy: -5.275 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -97.343196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.420103 (E_RNA) where: Base-Base interactions energy: -68.042 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.074 local terms energy: -29.304076 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -4.144 flat angles C4'-P-C4' energy: -7.206 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -77.542630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.542630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.574029 (E_RNA) where: Base-Base interactions energy: -54.893 where: short stacking energy: -23.211 Base-Backbone interact. energy: 0.821 local terms energy: -23.502116 where: bonds (distance) C4'-P energy: -4.703 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -1.914 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -103.389748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.389748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.389748 (E_RNA) where: Base-Base interactions energy: -68.892 where: short stacking energy: -23.633 Base-Backbone interact. energy: -0.421 local terms energy: -34.076684 where: bonds (distance) C4'-P energy: -5.970 bonds (distance) P-C4' energy: -8.880 flat angles C4'-P-C4' energy: -7.189 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -6.537 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: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -101.687790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.687790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.771361 (E_RNA) where: Base-Base interactions energy: -67.021 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.012 local terms energy: -34.738321 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -2.038 tors. eta vs tors. theta energy: -6.169 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -106.829115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.829115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.861983 (E_RNA) where: Base-Base interactions energy: -69.112 where: short stacking energy: -27.476 Base-Backbone interact. energy: -0.241 local terms energy: -37.509129 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -8.678 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -105.394300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.394300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.394300 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -27.624 Base-Backbone interact. energy: -1.416 local terms energy: -34.552150 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -5.398 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -102.169348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.169348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.185030 (E_RNA) where: Base-Base interactions energy: -64.461 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.899 local terms energy: -36.824563 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -95.368009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.368009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.434035 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -24.857 Base-Backbone interact. energy: -0.089 local terms energy: -26.636523 where: bonds (distance) C4'-P energy: -5.621 bonds (distance) P-C4' energy: -5.061 flat angles C4'-P-C4' energy: -5.889 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -95.885131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.885131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.902509 (E_RNA) where: Base-Base interactions energy: -61.143 where: short stacking energy: -23.936 Base-Backbone interact. energy: -1.563 local terms energy: -33.197041 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -4.671 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -88.894269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.894269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.941253 (E_RNA) where: Base-Base interactions energy: -60.726 where: short stacking energy: -26.159 Base-Backbone interact. energy: -0.362 local terms energy: -27.853816 where: bonds (distance) C4'-P energy: -3.863 bonds (distance) P-C4' energy: -6.214 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -3.502 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -85.528304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.528304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.604862 (E_RNA) where: Base-Base interactions energy: -52.642 where: short stacking energy: -21.379 Base-Backbone interact. energy: -0.000 local terms energy: -32.962767 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -5.717 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -7.665 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -103.967285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.967285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.018618 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -26.553 Base-Backbone interact. energy: -0.507 local terms energy: -32.210781 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.806 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.552 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -104.014025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.014025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.027669 (E_RNA) where: Base-Base interactions energy: -70.698 where: short stacking energy: -31.166 Base-Backbone interact. energy: -0.002 local terms energy: -33.327835 where: bonds (distance) C4'-P energy: -4.909 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -8.726 flat angles P-C4'-P energy: -3.050 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -107.012274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012274 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -31.702 Base-Backbone interact. energy: -0.001 local terms energy: -38.273193 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -106.099193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.099193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.113681 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.001 local terms energy: -36.134625 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -9.643 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -93.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.374523 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -24.305 Base-Backbone interact. energy: -1.463 local terms energy: -32.247134 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -99.941761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.941761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.943645 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -26.521 Base-Backbone interact. energy: 1.230 local terms energy: -35.102776 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -5.497 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -99.433602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.433602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.443837 (E_RNA) where: Base-Base interactions energy: -67.983 where: short stacking energy: -26.067 Base-Backbone interact. energy: -0.001 local terms energy: -31.459390 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -5.604 flat angles C4'-P-C4' energy: -4.927 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -98.298141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.298141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.298141 (E_RNA) where: Base-Base interactions energy: -67.698 where: short stacking energy: -24.224 Base-Backbone interact. energy: -1.281 local terms energy: -29.319217 where: bonds (distance) C4'-P energy: -3.735 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -1.641 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: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.799944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.799944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.866433 (E_RNA) where: Base-Base interactions energy: -55.716 where: short stacking energy: -23.168 Base-Backbone interact. energy: -0.284 local terms energy: -36.866728 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -93.686081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.686081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.009146 (E_RNA) where: Base-Base interactions energy: -65.509 where: short stacking energy: -26.567 Base-Backbone interact. energy: -0.505 local terms energy: -27.995323 where: bonds (distance) C4'-P energy: -4.930 bonds (distance) P-C4' energy: -5.146 flat angles C4'-P-C4' energy: -5.427 flat angles P-C4'-P energy: -3.614 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -107.576767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.576767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.577434 (E_RNA) where: Base-Base interactions energy: -71.462 where: short stacking energy: -30.671 Base-Backbone interact. energy: -1.008 local terms energy: -35.107139 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.103 flat angles P-C4'-P energy: -4.863 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -101.851984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.851984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.851984 (E_RNA) where: Base-Base interactions energy: -67.343 where: short stacking energy: -28.054 Base-Backbone interact. energy: -0.002 local terms energy: -34.507033 where: bonds (distance) C4'-P energy: -6.350 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -5.465 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -108.778989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.778989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.812369 (E_RNA) where: Base-Base interactions energy: -71.414 where: short stacking energy: -27.858 Base-Backbone interact. energy: -0.313 local terms energy: -37.085269 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -9.378 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -9.002 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -103.809198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.872343 (E_RNA) where: Base-Base interactions energy: -69.855 where: short stacking energy: -28.154 Base-Backbone interact. energy: -0.384 local terms energy: -33.633037 where: bonds (distance) C4'-P energy: -6.113 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.567 flat angles P-C4'-P energy: -4.053 tors. eta vs tors. theta energy: -7.685 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -102.099612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.099612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.099612 (E_RNA) where: Base-Base interactions energy: -69.111 where: short stacking energy: -29.095 Base-Backbone interact. energy: -0.214 local terms energy: -32.775113 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.544 flat angles P-C4'-P energy: -4.290 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -94.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.041725 (E_RNA) where: Base-Base interactions energy: -60.517 where: short stacking energy: -21.733 Base-Backbone interact. energy: -0.633 local terms energy: -33.891986 where: bonds (distance) C4'-P energy: -6.657 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -8.114 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -92.587468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.587468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.587468 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.002 local terms energy: -35.703725 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.878 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -97.075178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.075178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.307848 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -29.834 Base-Backbone interact. energy: -1.052 local terms energy: -31.290318 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.468 flat angles P-C4'-P energy: 0.487 tors. eta vs tors. theta energy: -7.300 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -92.595106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.595106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839313 (E_RNA) where: Base-Base interactions energy: -65.140 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.003 local terms energy: -27.695879 where: bonds (distance) C4'-P energy: -4.707 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -5.304 flat angles P-C4'-P energy: -1.901 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -95.051294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.112336 (E_RNA) where: Base-Base interactions energy: -62.348 where: short stacking energy: -25.877 Base-Backbone interact. energy: -0.818 local terms energy: -31.946379 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -0.772 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -107.679119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.679119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.684034 (E_RNA) where: Base-Base interactions energy: -75.004 where: short stacking energy: -29.748 Base-Backbone interact. energy: -0.002 local terms energy: -32.677864 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -2.982 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -106.894299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894299 (E_RNA) where: Base-Base interactions energy: -69.223 where: short stacking energy: -28.102 Base-Backbone interact. energy: -0.048 local terms energy: -37.622529 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.435 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -106.483274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.483274 (E_RNA) where: Base-Base interactions energy: -71.191 where: short stacking energy: -30.178 Base-Backbone interact. energy: -1.298 local terms energy: -33.993843 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -101.335466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.335466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.357496 (E_RNA) where: Base-Base interactions energy: -68.268 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.949 local terms energy: -32.140319 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.781 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -102.478498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.478498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478498 (E_RNA) where: Base-Base interactions energy: -69.728 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.474 local terms energy: -32.275830 where: bonds (distance) C4'-P energy: -4.453 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -103.905726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.905726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907390 (E_RNA) where: Base-Base interactions energy: -72.485 where: short stacking energy: -30.509 Base-Backbone interact. energy: -1.190 local terms energy: -30.232749 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -5.862 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -6.698 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -96.430317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.430317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.439111 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.000 local terms energy: -34.143385 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.788 flat angles P-C4'-P energy: -0.986 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -95.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.199551 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.176 local terms energy: -29.478209 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -3.803 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -91.193880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.193880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.205789 (E_RNA) where: Base-Base interactions energy: -60.271 where: short stacking energy: -23.725 Base-Backbone interact. energy: -0.695 local terms energy: -30.239781 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -5.963 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -3.521 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -86.347104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.347104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.859566 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -21.741 Base-Backbone interact. energy: -0.002 local terms energy: -28.772690 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -5.677 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.512 (S_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: 17 Temperature: 0.900000 Total energy: -109.568723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.568723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.568723 (E_RNA) where: Base-Base interactions energy: -72.596 where: short stacking energy: -31.033 Base-Backbone interact. energy: -1.477 local terms energy: -35.495268 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -6.463 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -9.491 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: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -109.342907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.342907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373580 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -30.582 Base-Backbone interact. energy: -1.338 local terms energy: -36.384837 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -9.549 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -105.073301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.082822 (E_RNA) where: Base-Base interactions energy: -69.698 where: short stacking energy: -29.589 Base-Backbone interact. energy: -0.005 local terms energy: -35.379833 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -4.369 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -105.256630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256630 (E_RNA) where: Base-Base interactions energy: -70.522 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.001 local terms energy: -34.733350 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.343 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -1.788 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -101.462756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.462756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.485825 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.002 local terms energy: -30.542169 where: bonds (distance) C4'-P energy: -3.022 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.516 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -98.699436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.699436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.878597 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -30.287 Base-Backbone interact. energy: -0.000 local terms energy: -26.942809 where: bonds (distance) C4'-P energy: -2.848 bonds (distance) P-C4' energy: -4.075 flat angles C4'-P-C4' energy: -4.431 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -95.560286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.560286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.581726 (E_RNA) where: Base-Base interactions energy: -60.644 where: short stacking energy: -24.692 Base-Backbone interact. energy: -0.160 local terms energy: -34.778305 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -6.695 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -87.048189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.048189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.119400 (E_RNA) where: Base-Base interactions energy: -57.309 where: short stacking energy: -26.438 Base-Backbone interact. energy: -0.000 local terms energy: -29.810306 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -6.932 flat angles C4'-P-C4' energy: -6.551 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -94.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.470718 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.285 local terms energy: -26.845456 where: bonds (distance) C4'-P energy: -2.334 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -2.025 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -92.565989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.565989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578710 (E_RNA) where: Base-Base interactions energy: -63.463 where: short stacking energy: -24.435 Base-Backbone interact. energy: -0.096 local terms energy: -29.019602 where: bonds (distance) C4'-P energy: -5.787 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.637 flat angles P-C4'-P energy: -2.403 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -110.584558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.584558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.609213 (E_RNA) where: Base-Base interactions energy: -74.468 where: short stacking energy: -32.451 Base-Backbone interact. energy: -1.607 local terms energy: -34.534483 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -6.478 flat angles P-C4'-P energy: -4.417 tors. eta vs tors. theta energy: -7.893 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: 18 Temperature: 0.950000 Total energy: -105.608691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.612183 (E_RNA) where: Base-Base interactions energy: -72.625 where: short stacking energy: -30.673 Base-Backbone interact. energy: -1.456 local terms energy: -31.531306 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -4.983 flat angles C4'-P-C4' energy: -4.362 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -8.456 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -107.396934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.520544 (E_RNA) where: Base-Base interactions energy: -72.021 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.006 local terms energy: -35.493732 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -100.658543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.658543 (E_RNA) where: Base-Base interactions energy: -69.750 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.281 local terms energy: -30.626802 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -3.367 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -99.003768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.003768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.032077 (E_RNA) where: Base-Base interactions energy: -70.329 where: short stacking energy: -26.447 Base-Backbone interact. energy: -0.747 local terms energy: -27.956560 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -4.011 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -96.584677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.584677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.723258 (E_RNA) where: Base-Base interactions energy: -63.942 where: short stacking energy: -24.568 Base-Backbone interact. energy: -0.001 local terms energy: -32.780639 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -8.558 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -6.495 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -96.122684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.122684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.144833 (E_RNA) where: Base-Base interactions energy: -60.905 where: short stacking energy: -21.756 Base-Backbone interact. energy: -1.186 local terms energy: -34.053944 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -3.145 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: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -99.132258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.132258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.207185 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -26.332 Base-Backbone interact. energy: -0.081 local terms energy: -32.148363 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -5.319 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -3.423 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -99.111226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.111226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.111226 (E_RNA) where: Base-Base interactions energy: -66.556 where: short stacking energy: -27.109 Base-Backbone interact. energy: -2.057 local terms energy: -30.498391 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -3.459 tors. eta vs tors. theta energy: -7.341 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -88.788413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.788413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.822706 (E_RNA) where: Base-Base interactions energy: -59.006 where: short stacking energy: -22.137 Base-Backbone interact. energy: -0.345 local terms energy: -29.471608 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -108.737133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.737133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852839 (E_RNA) where: Base-Base interactions energy: -70.957 where: short stacking energy: -27.328 Base-Backbone interact. energy: -0.054 local terms energy: -37.841698 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -8.211 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: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -103.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.088067 (E_RNA) where: Base-Base interactions energy: -70.432 where: short stacking energy: -26.841 Base-Backbone interact. energy: -0.813 local terms energy: -31.843887 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -4.043 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: 19 Temperature: 1.000000 Total energy: -107.598352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.598352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.660795 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.376 local terms energy: -37.447429 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -103.022183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.043726 (E_RNA) where: Base-Base interactions energy: -68.789 where: short stacking energy: -24.998 Base-Backbone interact. energy: -0.160 local terms energy: -34.095359 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -104.454751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.454751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.454751 (E_RNA) where: Base-Base interactions energy: -69.132 where: short stacking energy: -28.603 Base-Backbone interact. energy: -1.599 local terms energy: -33.723047 where: bonds (distance) C4'-P energy: -5.765 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -5.577 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: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -104.820062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.820062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.820062 (E_RNA) where: Base-Base interactions energy: -65.785 where: short stacking energy: -27.980 Base-Backbone interact. energy: -1.476 local terms energy: -37.559509 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -98.411650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.411650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.570321 (E_RNA) where: Base-Base interactions energy: -66.145 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.045 local terms energy: -32.380536 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -4.162 flat angles P-C4'-P energy: -5.116 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -92.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.374802 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -19.641 Base-Backbone interact. energy: -0.715 local terms energy: -32.461312 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.277 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -88.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.376996 (E_RNA) where: Base-Base interactions energy: -55.070 where: short stacking energy: -20.752 Base-Backbone interact. energy: -0.005 local terms energy: -33.301835 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -81.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150289 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -22.181 Base-Backbone interact. energy: 0.655 local terms energy: -24.616387 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -105.643032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.643032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.681422 (E_RNA) where: Base-Base interactions energy: -69.962 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.004 local terms energy: -35.715638 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.058 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -107.497800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.497800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.569743 (E_RNA) where: Base-Base interactions energy: -71.895 where: short stacking energy: -29.268 Base-Backbone interact. energy: -0.565 local terms energy: -35.109664 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -7.764 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -100.348868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.348868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.413586 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -24.746 Base-Backbone interact. energy: -0.390 local terms energy: -34.897203 where: bonds (distance) C4'-P energy: -8.309 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -2.085 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -104.023514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.023514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.023514 (E_RNA) where: Base-Base interactions energy: -63.137 where: short stacking energy: -26.134 Base-Backbone interact. energy: -1.708 local terms energy: -39.177756 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -106.826563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.826563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.869314 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -28.925 Base-Backbone interact. energy: -1.375 local terms energy: -39.184931 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -8.900 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -95.504374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.504374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.504374 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -23.685 Base-Backbone interact. energy: -0.303 local terms energy: -29.739300 where: bonds (distance) C4'-P energy: -5.357 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -91.500040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.500040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.568353 (E_RNA) where: Base-Base interactions energy: -58.505 where: short stacking energy: -22.120 Base-Backbone interact. energy: -0.701 local terms energy: -32.362724 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -6.015 flat angles P-C4'-P energy: -4.055 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -93.973349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.973349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.082815 (E_RNA) where: Base-Base interactions energy: -60.706 where: short stacking energy: -18.809 Base-Backbone interact. energy: -0.110 local terms energy: -33.266891 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.407 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -7.480 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: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -89.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.150547 (E_RNA) where: Base-Base interactions energy: -62.920 where: short stacking energy: -24.738 Base-Backbone interact. energy: -1.126 local terms energy: -26.104410 where: bonds (distance) C4'-P energy: -3.697 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -3.772 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -91.037362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.037362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.087806 (E_RNA) where: Base-Base interactions energy: -60.180 where: short stacking energy: -24.718 Base-Backbone interact. energy: -0.287 local terms energy: -30.620454 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -5.043 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -4.229 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -106.205515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321720 (E_RNA) where: Base-Base interactions energy: -69.443 where: short stacking energy: -29.276 Base-Backbone interact. energy: -0.000 local terms energy: -36.878088 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.520 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -6.994 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -104.179188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.179188 (E_RNA) where: Base-Base interactions energy: -68.288 where: short stacking energy: -27.232 Base-Backbone interact. energy: -0.013 local terms energy: -35.877838 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -106.198923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.198923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.203203 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -28.382 Base-Backbone interact. energy: -1.232 local terms energy: -35.798401 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -7.976 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -100.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.019015 (E_RNA) where: Base-Base interactions energy: -65.908 where: short stacking energy: -23.368 Base-Backbone interact. energy: 0.026 local terms energy: -35.137291 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -99.122793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.122793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.122793 (E_RNA) where: Base-Base interactions energy: -65.863 where: short stacking energy: -26.514 Base-Backbone interact. energy: -0.105 local terms energy: -33.155523 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -3.368 flat angles P-C4'-P energy: -5.551 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -105.531637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.531637 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.026 local terms energy: -37.991527 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -3.781 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -96.353714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.353714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.413647 (E_RNA) where: Base-Base interactions energy: -64.278 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.018 local terms energy: -32.117731 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.107 flat angles P-C4'-P energy: -1.477 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -92.502274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.502274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.586480 (E_RNA) where: Base-Base interactions energy: -59.868 where: short stacking energy: -19.937 Base-Backbone interact. energy: -0.076 local terms energy: -32.643073 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -2.410 tors. eta vs tors. theta energy: -6.792 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: 21 Temperature: 1.300000 Total energy: -94.872427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.872427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.881320 (E_RNA) where: Base-Base interactions energy: -65.226 where: short stacking energy: -25.241 Base-Backbone interact. energy: -0.002 local terms energy: -29.653638 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -5.214 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -5.027 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -78.155397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.155397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.536598 (E_RNA) where: Base-Base interactions energy: -53.907 where: short stacking energy: -24.455 Base-Backbone interact. energy: -0.486 local terms energy: -24.143500 where: bonds (distance) C4'-P energy: -5.776 bonds (distance) P-C4' energy: -6.348 flat angles C4'-P-C4' energy: -4.721 flat angles P-C4'-P energy: 0.706 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -106.742654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.742654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742654 (E_RNA) where: Base-Base interactions energy: -69.286 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.379 local terms energy: -37.077398 where: bonds (distance) C4'-P energy: -6.868 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.438 flat angles P-C4'-P energy: -4.441 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: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -103.291711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.291711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.325755 (E_RNA) where: Base-Base interactions energy: -69.602 where: short stacking energy: -24.971 Base-Backbone interact. energy: -0.136 local terms energy: -33.588207 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -105.902847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.902847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.902847 (E_RNA) where: Base-Base interactions energy: -71.606 where: short stacking energy: -30.249 Base-Backbone interact. energy: 2.464 local terms energy: -36.761259 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -104.575913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.575913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.575913 (E_RNA) where: Base-Base interactions energy: -71.420 where: short stacking energy: -33.725 Base-Backbone interact. energy: -0.020 local terms energy: -33.135951 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -5.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -103.520866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.520866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.528601 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -28.293 Base-Backbone interact. energy: -1.653 local terms energy: -37.448485 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -4.562 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -101.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509520 (E_RNA) where: Base-Base interactions energy: -69.138 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.001 local terms energy: -32.371123 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.086 flat angles P-C4'-P energy: -3.131 tors. eta vs tors. theta energy: -8.033 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: 22 Temperature: 1.200000 Total energy: -102.160876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.160876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.160876 (E_RNA) where: Base-Base interactions energy: -66.793 where: short stacking energy: -25.712 Base-Backbone interact. energy: -0.813 local terms energy: -34.554619 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -92.578053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.607399 (E_RNA) where: Base-Base interactions energy: -68.478 where: short stacking energy: -26.727 Base-Backbone interact. energy: -0.010 local terms energy: -24.118727 where: bonds (distance) C4'-P energy: -4.958 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -5.606 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -88.298836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.298836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.747161 (E_RNA) where: Base-Base interactions energy: -57.660 where: short stacking energy: -24.343 Base-Backbone interact. energy: -1.613 local terms energy: -29.474197 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -4.032 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -5.501 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -95.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.677747 (E_RNA) where: Base-Base interactions energy: -64.210 where: short stacking energy: -23.538 Base-Backbone interact. energy: -2.280 local terms energy: -29.187701 where: bonds (distance) C4'-P energy: -5.638 bonds (distance) P-C4' energy: -5.343 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -107.336029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.336029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417636 (E_RNA) where: Base-Base interactions energy: -70.408 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.795 local terms energy: -36.215044 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.340 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -106.945004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.967935 (E_RNA) where: Base-Base interactions energy: -69.398 where: short stacking energy: -28.258 Base-Backbone interact. energy: -0.536 local terms energy: -37.034230 where: bonds (distance) C4'-P energy: -5.651 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -7.640 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -102.528455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.528455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540607 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -27.597 Base-Backbone interact. energy: -0.946 local terms energy: -35.286107 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -107.715411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.715411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.763679 (E_RNA) where: Base-Base interactions energy: -74.504 where: short stacking energy: -32.888 Base-Backbone interact. energy: -1.799 local terms energy: -31.460370 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -4.207 flat angles C4'-P-C4' energy: -6.787 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -97.311918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.311918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.317341 (E_RNA) where: Base-Base interactions energy: -66.298 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.013 local terms energy: -31.007164 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -92.471793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.489251 (E_RNA) where: Base-Base interactions energy: -64.029 where: short stacking energy: -22.873 Base-Backbone interact. energy: -0.062 local terms energy: -28.398009 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.415 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -4.663 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: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -93.867154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.867154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.878087 (E_RNA) where: Base-Base interactions energy: -63.643 where: short stacking energy: -30.418 Base-Backbone interact. energy: -0.004 local terms energy: -30.231094 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -0.539 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -91.269162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.269162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.420650 (E_RNA) where: Base-Base interactions energy: -57.072 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.003 local terms energy: -34.345775 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -97.173220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.173220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.173220 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -19.590 Base-Backbone interact. energy: -0.704 local terms energy: -31.593195 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -90.992828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.992828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.118984 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.045 local terms energy: -29.836213 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.049 flat angles P-C4'-P energy: -1.884 tors. eta vs tors. theta energy: -5.684 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: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -108.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.441505 (E_RNA) where: Base-Base interactions energy: -71.473 where: short stacking energy: -29.037 Base-Backbone interact. energy: -1.097 local terms energy: -35.872009 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -104.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.684178 (E_RNA) where: Base-Base interactions energy: -70.774 where: short stacking energy: -29.793 Base-Backbone interact. energy: -0.085 local terms energy: -33.825350 where: bonds (distance) C4'-P energy: -5.817 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -7.216 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: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -104.977503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.977503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.017739 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -28.484 Base-Backbone interact. energy: -1.939 local terms energy: -36.037842 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -104.729049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.729049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.953368 (E_RNA) where: Base-Base interactions energy: -67.225 where: short stacking energy: -28.377 Base-Backbone interact. energy: -0.043 local terms energy: -37.685436 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.453 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -101.613107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613107 (E_RNA) where: Base-Base interactions energy: -68.543 where: short stacking energy: -26.765 Base-Backbone interact. energy: -0.001 local terms energy: -33.069385 where: bonds (distance) C4'-P energy: -5.579 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -5.905 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -99.960924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.960924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.991886 (E_RNA) where: Base-Base interactions energy: -69.378 where: short stacking energy: -27.193 Base-Backbone interact. energy: -1.127 local terms energy: -29.486327 where: bonds (distance) C4'-P energy: -5.137 bonds (distance) P-C4' energy: -4.576 flat angles C4'-P-C4' energy: -8.960 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -93.808212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.808212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.955231 (E_RNA) where: Base-Base interactions energy: -61.334 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.075 local terms energy: -32.545679 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -2.872 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -103.105757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.105757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.178627 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -30.028 Base-Backbone interact. energy: -0.022 local terms energy: -34.346368 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -91.274718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.274718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.293159 (E_RNA) where: Base-Base interactions energy: -59.158 where: short stacking energy: -29.526 Base-Backbone interact. energy: -0.172 local terms energy: -31.963803 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: -7.858 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: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.442179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.442179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.448578 (E_RNA) where: Base-Base interactions energy: -61.267 where: short stacking energy: -22.859 Base-Backbone interact. energy: -0.016 local terms energy: -26.165941 where: bonds (distance) C4'-P energy: -1.934 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -107.163213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.170167 (E_RNA) where: Base-Base interactions energy: -70.997 where: short stacking energy: -28.016 Base-Backbone interact. energy: -0.752 local terms energy: -35.420507 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -101.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.872069 (E_RNA) where: Base-Base interactions energy: -69.117 where: short stacking energy: -26.798 Base-Backbone interact. energy: -0.063 local terms energy: -32.692494 where: bonds (distance) C4'-P energy: -6.755 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -2.372 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -105.313371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.369993 (E_RNA) where: Base-Base interactions energy: -72.752 where: short stacking energy: -32.700 Base-Backbone interact. energy: -0.355 local terms energy: -32.262588 where: bonds (distance) C4'-P energy: -5.394 bonds (distance) P-C4' energy: -7.607 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.803 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -107.316343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.316343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316343 (E_RNA) where: Base-Base interactions energy: -71.451 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.002 local terms energy: -35.863345 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.939 flat angles P-C4'-P energy: -1.918 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -99.441497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.441497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.441497 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -27.029 Base-Backbone interact. energy: -0.294 local terms energy: -33.148409 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -7.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -99.306362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.306362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.313138 (E_RNA) where: Base-Base interactions energy: -64.071 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.310 local terms energy: -34.932449 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.261 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -93.731880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.731880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.744651 (E_RNA) where: Base-Base interactions energy: -64.062 where: short stacking energy: -25.591 Base-Backbone interact. energy: -0.595 local terms energy: -29.087326 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -4.331 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -4.858 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -94.235006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.235006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.275144 (E_RNA) where: Base-Base interactions energy: -61.272 where: short stacking energy: -22.673 Base-Backbone interact. energy: -0.082 local terms energy: -32.920954 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.612 flat angles P-C4'-P energy: -3.735 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -96.292007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.292007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.323595 (E_RNA) where: Base-Base interactions energy: -60.024 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.515 local terms energy: -35.784537 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -8.876 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -97.488318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.488318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.528370 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -22.043 Base-Backbone interact. energy: -0.101 local terms energy: -33.174719 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -6.009 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -109.397212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.397212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.421271 (E_RNA) where: Base-Base interactions energy: -68.394 where: short stacking energy: -31.379 Base-Backbone interact. energy: -1.136 local terms energy: -39.891648 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -8.346 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -110.583968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.583968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.587772 (E_RNA) where: Base-Base interactions energy: -71.481 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.542 local terms energy: -38.564754 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.441 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -100.525551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.542768 (E_RNA) where: Base-Base interactions energy: -63.533 where: short stacking energy: -26.545 Base-Backbone interact. energy: -1.466 local terms energy: -35.543649 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -101.029038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.029038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.086779 (E_RNA) where: Base-Base interactions energy: -68.231 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.675 local terms energy: -32.181325 where: bonds (distance) C4'-P energy: -6.097 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -101.430189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.430189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430189 (E_RNA) where: Base-Base interactions energy: -66.425 where: short stacking energy: -25.469 Base-Backbone interact. energy: -0.282 local terms energy: -34.723437 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -95.858835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.858835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.858835 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -27.722 Base-Backbone interact. energy: -0.781 local terms energy: -29.790685 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -0.875 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -98.052634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.052634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.052634 (E_RNA) where: Base-Base interactions energy: -65.004 where: short stacking energy: -27.814 Base-Backbone interact. energy: -0.245 local terms energy: -32.803344 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -6.950 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -5.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -95.867615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.955715 (E_RNA) where: Base-Base interactions energy: -62.097 where: short stacking energy: -27.007 Base-Backbone interact. energy: -0.001 local terms energy: -33.857833 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -94.050948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.050948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.104943 (E_RNA) where: Base-Base interactions energy: -61.514 where: short stacking energy: -20.438 Base-Backbone interact. energy: -0.031 local terms energy: -32.560212 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -5.674 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -8.657 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -91.335234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.335234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.162966 (E_RNA) where: Base-Base interactions energy: -58.557 where: short stacking energy: -24.451 Base-Backbone interact. energy: -0.813 local terms energy: -32.793532 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -7.024 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -107.240315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240315 (E_RNA) where: Base-Base interactions energy: -71.327 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.103 local terms energy: -35.810628 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -7.083 flat angles P-C4'-P energy: -6.166 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: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -110.948547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.948547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.003713 (E_RNA) where: Base-Base interactions energy: -71.276 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.423 local terms energy: -39.304021 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -105.296228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.334813 (E_RNA) where: Base-Base interactions energy: -70.789 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.015 local terms energy: -34.530832 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.637 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -3.024 tors. eta vs tors. theta energy: -9.037 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: 7 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -105.271556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.271556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.298044 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -25.594 Base-Backbone interact. energy: -0.239 local terms energy: -35.999051 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.455 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -102.380735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395581 (E_RNA) where: Base-Base interactions energy: -67.942 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.438 local terms energy: -34.015955 where: bonds (distance) C4'-P energy: -6.808 bonds (distance) P-C4' energy: -7.845 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -1.815 tors. eta vs tors. theta energy: -9.155 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: 27 Temperature: 1.150000 Total energy: -100.953470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.955970 (E_RNA) where: Base-Base interactions energy: -66.127 where: short stacking energy: -26.027 Base-Backbone interact. energy: -0.193 local terms energy: -34.635563 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -97.945940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.945940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.952761 (E_RNA) where: Base-Base interactions energy: -66.756 where: short stacking energy: -28.188 Base-Backbone interact. energy: -1.002 local terms energy: -30.195036 where: bonds (distance) C4'-P energy: -4.546 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -1.645 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -88.277961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.277961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.316721 (E_RNA) where: Base-Base interactions energy: -62.692 where: short stacking energy: -28.496 Base-Backbone interact. energy: -0.856 local terms energy: -24.768360 where: bonds (distance) C4'-P energy: -5.325 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -3.527 flat angles P-C4'-P energy: -3.445 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -97.815938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.815938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821980 (E_RNA) where: Base-Base interactions energy: -61.799 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.374 local terms energy: -35.649805 where: bonds (distance) C4'-P energy: -7.041 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.298 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -9.087 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -88.543253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.543253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658037 (E_RNA) where: Base-Base interactions energy: -52.673 where: short stacking energy: -23.137 Base-Backbone interact. energy: -1.104 local terms energy: -34.881253 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -4.220 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -108.198949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198949 (E_RNA) where: Base-Base interactions energy: -72.841 where: short stacking energy: -26.437 Base-Backbone interact. energy: -0.166 local terms energy: -35.191969 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -5.348 flat angles P-C4'-P energy: -3.598 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -108.341228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.341228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.344576 (E_RNA) where: Base-Base interactions energy: -70.070 where: short stacking energy: -28.740 Base-Backbone interact. energy: -0.520 local terms energy: -37.754488 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -101.542123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.542123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.583322 (E_RNA) where: Base-Base interactions energy: -66.205 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.016 local terms energy: -35.362208 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -8.203 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -107.724760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.724760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.724760 (E_RNA) where: Base-Base interactions energy: -72.129 where: short stacking energy: -30.941 Base-Backbone interact. energy: -0.000 local terms energy: -35.596077 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.656 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -102.158057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.158057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187857 (E_RNA) where: Base-Base interactions energy: -68.751 where: short stacking energy: -28.499 Base-Backbone interact. energy: -0.892 local terms energy: -32.544924 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -6.460 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -6.093 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: 28 Temperature: 1.150000 Total energy: -104.266319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.266319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.328740 (E_RNA) where: Base-Base interactions energy: -70.159 where: short stacking energy: -25.404 Base-Backbone interact. energy: -0.073 local terms energy: -34.096892 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.092 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.893767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.893767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.900252 (E_RNA) where: Base-Base interactions energy: -64.613 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.045 local terms energy: -34.242473 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -8.427 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -98.211780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.211780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.240789 (E_RNA) where: Base-Base interactions energy: -66.831 where: short stacking energy: -30.284 Base-Backbone interact. energy: -0.002 local terms energy: -31.407047 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -3.409 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -6.080 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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -96.823106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.823106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.855238 (E_RNA) where: Base-Base interactions energy: -63.626 where: short stacking energy: -27.297 Base-Backbone interact. energy: -0.002 local terms energy: -33.227292 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -4.712 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -98.999645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.999645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.041370 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -26.328 Base-Backbone interact. energy: -0.028 local terms energy: -35.646185 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -109.609529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.609529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.609529 (E_RNA) where: Base-Base interactions energy: -70.623 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.004 local terms energy: -38.982728 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -108.585504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.585504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.585504 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.614 local terms energy: -35.083779 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -5.904 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -99.715225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.715225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.723257 (E_RNA) where: Base-Base interactions energy: -67.514 where: short stacking energy: -26.654 Base-Backbone interact. energy: -0.535 local terms energy: -31.674130 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -9.104 flat angles P-C4'-P energy: -3.914 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -103.506602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.506602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.506602 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.000 local terms energy: -34.991327 where: bonds (distance) C4'-P energy: -5.542 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -99.883667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.883667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.898065 (E_RNA) where: Base-Base interactions energy: -66.894 where: short stacking energy: -29.580 Base-Backbone interact. energy: -0.427 local terms energy: -32.577760 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -5.286 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -102.049593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.049593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061247 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -28.886 Base-Backbone interact. energy: -0.001 local terms energy: -34.395579 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.929 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -97.046745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.046745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.102182 (E_RNA) where: Base-Base interactions energy: -65.085 where: short stacking energy: -26.060 Base-Backbone interact. energy: -0.693 local terms energy: -31.323718 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -6.367 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -5.219 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.845261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.845261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.869159 (E_RNA) where: Base-Base interactions energy: -64.285 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.107 local terms energy: -31.477482 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -5.317 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -97.427915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.427915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.537440 (E_RNA) where: Base-Base interactions energy: -63.645 where: short stacking energy: -26.007 Base-Backbone interact. energy: -0.012 local terms energy: -33.880734 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -95.105457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.105457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.173741 (E_RNA) where: Base-Base interactions energy: -57.156 where: short stacking energy: -20.916 Base-Backbone interact. energy: -0.994 local terms energy: -37.023459 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -105.567538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.567538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.572018 (E_RNA) where: Base-Base interactions energy: -67.297 where: short stacking energy: -29.248 Base-Backbone interact. energy: -1.756 local terms energy: -36.519408 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -6.407 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: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -106.218893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.218893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.278168 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -28.441 Base-Backbone interact. energy: -0.000 local terms energy: -34.402393 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.860 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -102.207726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.210520 (E_RNA) where: Base-Base interactions energy: -67.380 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.010 local terms energy: -34.821150 where: bonds (distance) C4'-P energy: -6.884 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -105.252386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.252386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.253724 (E_RNA) where: Base-Base interactions energy: -69.783 where: short stacking energy: -31.776 Base-Backbone interact. energy: -0.964 local terms energy: -34.506552 where: bonds (distance) C4'-P energy: -7.948 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -4.284 tors. eta vs tors. theta energy: -8.161 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -103.810973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.810973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.810973 (E_RNA) where: Base-Base interactions energy: -69.050 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.014 local terms energy: -34.746351 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -7.856 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: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -96.474423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.474423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.474423 (E_RNA) where: Base-Base interactions energy: -66.838 where: short stacking energy: -26.099 Base-Backbone interact. energy: -1.147 local terms energy: -28.489078 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -5.732 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -5.542 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -99.072344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.072344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.107113 (E_RNA) where: Base-Base interactions energy: -67.189 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.001 local terms energy: -31.917018 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -104.043702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.043702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.043702 (E_RNA) where: Base-Base interactions energy: -71.033 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.709 local terms energy: -32.301711 where: bonds (distance) C4'-P energy: -5.046 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -5.823 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -90.395720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.395720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.525787 (E_RNA) where: Base-Base interactions energy: -60.171 where: short stacking energy: -24.332 Base-Backbone interact. energy: -0.657 local terms energy: -29.698286 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -3.947 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -89.470391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.470391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.574097 (E_RNA) where: Base-Base interactions energy: -58.550 where: short stacking energy: -22.754 Base-Backbone interact. energy: -0.000 local terms energy: -31.024525 where: bonds (distance) C4'-P energy: -5.654 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -6.453 flat angles P-C4'-P energy: -3.652 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -108.039358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.039358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.113998 (E_RNA) where: Base-Base interactions energy: -71.176 where: short stacking energy: -28.697 Base-Backbone interact. energy: -1.111 local terms energy: -35.826322 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -111.296787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.296787 (E_RNA) where: Base-Base interactions energy: -74.028 where: short stacking energy: -29.904 Base-Backbone interact. energy: -0.924 local terms energy: -36.344972 where: bonds (distance) C4'-P energy: -8.131 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -105.941684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.941684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.941684 (E_RNA) where: Base-Base interactions energy: -70.034 where: short stacking energy: -27.872 Base-Backbone interact. energy: -0.924 local terms energy: -34.983855 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.637 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -106.740142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.740142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.740142 (E_RNA) where: Base-Base interactions energy: -72.457 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.541 local terms energy: -33.742198 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -5.353 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -104.155991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.155991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.155991 (E_RNA) where: Base-Base interactions energy: -71.752 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.000 local terms energy: -32.403766 where: bonds (distance) C4'-P energy: -5.960 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -9.449 flat angles P-C4'-P energy: -0.397 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -97.343611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.343611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.361108 (E_RNA) where: Base-Base interactions energy: -69.854 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.627 local terms energy: -26.880411 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -2.711 flat angles C4'-P-C4' energy: -5.349 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -95.691956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.691956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.742446 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -25.180 Base-Backbone interact. energy: -0.113 local terms energy: -34.812207 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -2.793 tors. eta vs tors. theta energy: -9.434 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: 31 Temperature: 1.250000 Total energy: -97.790764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.846522 (E_RNA) where: Base-Base interactions energy: -67.521 where: short stacking energy: -27.699 Base-Backbone interact. energy: -0.002 local terms energy: -30.324030 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -95.104772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.137386 (E_RNA) where: Base-Base interactions energy: -59.962 where: short stacking energy: -25.758 Base-Backbone interact. energy: -0.077 local terms energy: -35.099240 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -8.808 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: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -94.054593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.054593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.054593 (E_RNA) where: Base-Base interactions energy: -59.179 where: short stacking energy: -21.691 Base-Backbone interact. energy: -0.687 local terms energy: -34.188682 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.989 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -104.669934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.669934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.669934 (E_RNA) where: Base-Base interactions energy: -69.230 where: short stacking energy: -28.225 Base-Backbone interact. energy: -1.209 local terms energy: -34.230160 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -5.797 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -7.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -107.127444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.127444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.143452 (E_RNA) where: Base-Base interactions energy: -71.974 where: short stacking energy: -28.864 Base-Backbone interact. energy: -1.715 local terms energy: -33.455039 where: bonds (distance) C4'-P energy: -3.717 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.028 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -102.309784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.309784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350671 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.501 local terms energy: -31.882630 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -6.816 flat angles C4'-P-C4' energy: -6.627 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -103.985108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.985108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001064 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.002 local terms energy: -37.911471 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -5.580 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -102.266044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.266044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.266044 (E_RNA) where: Base-Base interactions energy: -68.975 where: short stacking energy: -27.439 Base-Backbone interact. energy: -0.473 local terms energy: -32.817813 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -5.386 flat angles P-C4'-P energy: -6.025 tors. eta vs tors. theta energy: -7.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.793964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.793964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822605 (E_RNA) where: Base-Base interactions energy: -68.549 where: short stacking energy: -27.761 Base-Backbone interact. energy: -0.003 local terms energy: -34.270657 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -7.123 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -100.538937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.538937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.562258 (E_RNA) where: Base-Base interactions energy: -64.689 where: short stacking energy: -21.960 Base-Backbone interact. energy: -0.719 local terms energy: -35.153614 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -93.746198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.746198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.751896 (E_RNA) where: Base-Base interactions energy: -64.030 where: short stacking energy: -21.240 Base-Backbone interact. energy: -0.022 local terms energy: -29.699401 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -4.981 flat angles C4'-P-C4' energy: -4.185 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -9.015 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.141861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.141861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149394 (E_RNA) where: Base-Base interactions energy: -59.125 where: short stacking energy: -24.355 Base-Backbone interact. energy: -0.004 local terms energy: -30.020602 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -5.986 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -4.726 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -89.363775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.363775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435950 (E_RNA) where: Base-Base interactions energy: -68.060 where: short stacking energy: -27.379 Base-Backbone interact. energy: -0.395 local terms energy: -20.981718 where: bonds (distance) C4'-P energy: -2.468 bonds (distance) P-C4' energy: -2.207 flat angles C4'-P-C4' energy: -5.834 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -111.942204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.942204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.942204 (E_RNA) where: Base-Base interactions energy: -71.670 where: short stacking energy: -30.039 Base-Backbone interact. energy: -0.732 local terms energy: -39.540387 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -106.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.749375 (E_RNA) where: Base-Base interactions energy: -72.470 where: short stacking energy: -31.149 Base-Backbone interact. energy: -0.007 local terms energy: -34.272799 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -107.246664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.246664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.246664 (E_RNA) where: Base-Base interactions energy: -72.713 where: short stacking energy: -32.052 Base-Backbone interact. energy: -1.914 local terms energy: -32.619259 where: bonds (distance) C4'-P energy: -4.491 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.520 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -99.275320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.275320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.339958 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.001 local terms energy: -30.907545 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -102.178504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.205287 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -28.210 Base-Backbone interact. energy: -0.064 local terms energy: -33.045157 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -6.771 flat angles C4'-P-C4' energy: -3.519 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -9.298 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: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -97.422474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.422474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.436457 (E_RNA) where: Base-Base interactions energy: -63.241 where: short stacking energy: -24.218 Base-Backbone interact. energy: -0.285 local terms energy: -33.910414 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -5.994 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -103.030378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.050865 (E_RNA) where: Base-Base interactions energy: -70.453 where: short stacking energy: -30.821 Base-Backbone interact. energy: -1.093 local terms energy: -31.505249 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -5.377 flat angles C4'-P-C4' energy: -8.413 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -96.228424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.228424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.228424 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -24.381 Base-Backbone interact. energy: 0.212 local terms energy: -32.547563 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -94.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.034128 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -31.980 Base-Backbone interact. energy: 0.152 local terms energy: -31.950310 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -5.720 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -90.176107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.176107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.176107 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -22.192 Base-Backbone interact. energy: -0.275 local terms energy: -29.342844 where: bonds (distance) C4'-P energy: -3.940 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -109.604660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.604660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.604660 (E_RNA) where: Base-Base interactions energy: -72.237 where: short stacking energy: -30.383 Base-Backbone interact. energy: -0.004 local terms energy: -37.364154 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -108.507574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.507574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.524517 (E_RNA) where: Base-Base interactions energy: -71.188 where: short stacking energy: -31.831 Base-Backbone interact. energy: -1.254 local terms energy: -36.082578 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -103.476300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.476300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.513731 (E_RNA) where: Base-Base interactions energy: -68.448 where: short stacking energy: -33.516 Base-Backbone interact. energy: -0.003 local terms energy: -35.062999 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.096 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -5.577 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: 34 Temperature: 1.050000 Total energy: -104.889673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.889673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.047459 (E_RNA) where: Base-Base interactions energy: -69.805 where: short stacking energy: -29.055 Base-Backbone interact. energy: -0.007 local terms energy: -35.235290 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -2.508 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -100.469530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.469530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.512565 (E_RNA) where: Base-Base interactions energy: -71.052 where: short stacking energy: -28.691 Base-Backbone interact. energy: 0.513 local terms energy: -29.974038 where: bonds (distance) C4'-P energy: -6.147 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -103.343554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.343554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407030 (E_RNA) where: Base-Base interactions energy: -69.949 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.000 local terms energy: -33.458151 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -94.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.597078 (E_RNA) where: Base-Base interactions energy: -61.789 where: short stacking energy: -30.184 Base-Backbone interact. energy: -0.202 local terms energy: -32.606855 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -7.989 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: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -99.764276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.764276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.764276 (E_RNA) where: Base-Base interactions energy: -70.394 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.198 local terms energy: -29.172523 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -3.618 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -86.319216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.319216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.423628 (E_RNA) where: Base-Base interactions energy: -64.920 where: short stacking energy: -24.917 Base-Backbone interact. energy: -0.063 local terms energy: -21.440403 where: bonds (distance) C4'-P energy: -2.347 bonds (distance) P-C4' energy: -6.572 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -1.569 tors. eta vs tors. theta energy: -3.993 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -85.000618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.000618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.096187 (E_RNA) where: Base-Base interactions energy: -60.490 where: short stacking energy: -23.861 Base-Backbone interact. energy: -0.076 local terms energy: -24.530612 where: bonds (distance) C4'-P energy: -5.390 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -5.053 flat angles P-C4'-P energy: 0.253 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -108.129142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.129142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.399917 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -28.858 Base-Backbone interact. energy: -1.665 local terms energy: -36.768538 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -105.275350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.275350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.275350 (E_RNA) where: Base-Base interactions energy: -69.207 where: short stacking energy: -27.840 Base-Backbone interact. energy: -1.861 local terms energy: -34.208064 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -4.089 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -101.800362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.800362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113292 (E_RNA) where: Base-Base interactions energy: -70.588 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.000 local terms energy: -31.525070 where: bonds (distance) C4'-P energy: -6.855 bonds (distance) P-C4' energy: -6.314 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -3.560 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -105.245191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.245191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.245191 (E_RNA) where: Base-Base interactions energy: -67.833 where: short stacking energy: -25.015 Base-Backbone interact. energy: -0.801 local terms energy: -36.610812 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -8.237 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -103.705927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.705927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707366 (E_RNA) where: Base-Base interactions energy: -69.649 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.664 local terms energy: -33.394118 where: bonds (distance) C4'-P energy: -5.225 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -7.530 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -99.604527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.604527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.604527 (E_RNA) where: Base-Base interactions energy: -66.433 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.218 local terms energy: -32.953587 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.454 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -100.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.206930 (E_RNA) where: Base-Base interactions energy: -70.262 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.157 local terms energy: -29.787139 where: bonds (distance) C4'-P energy: -4.134 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -2.527 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -95.429897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.429897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.788728 (E_RNA) where: Base-Base interactions energy: -60.487 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.930 local terms energy: -34.371660 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -4.872 flat angles C4'-P-C4' energy: -9.205 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -95.808806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.808806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.808806 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -24.697 Base-Backbone interact. energy: -0.757 local terms energy: -32.670993 where: bonds (distance) C4'-P energy: -5.457 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -6.526 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -85.371537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.371537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.504170 (E_RNA) where: Base-Base interactions energy: -53.953 where: short stacking energy: -19.220 Base-Backbone interact. energy: 0.146 local terms energy: -31.697255 where: bonds (distance) C4'-P energy: -5.254 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -4.590 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -111.476444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.476444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.480361 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -32.622 Base-Backbone interact. energy: -1.218 local terms energy: -37.211284 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.756 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -107.825670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.825670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.858898 (E_RNA) where: Base-Base interactions energy: -70.270 where: short stacking energy: -29.408 Base-Backbone interact. energy: -0.408 local terms energy: -37.181002 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -108.051503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.055745 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.148 local terms energy: -35.721630 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -5.940 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -102.457679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.457679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.702342 (E_RNA) where: Base-Base interactions energy: -66.115 where: short stacking energy: -25.646 Base-Backbone interact. energy: -0.545 local terms energy: -36.042697 where: bonds (distance) C4'-P energy: -6.871 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -5.381 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -101.407207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.407207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.407207 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -28.795 Base-Backbone interact. energy: -1.443 local terms energy: -30.337497 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -4.006 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -8.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -97.531197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.573425 (E_RNA) where: Base-Base interactions energy: -70.652 where: short stacking energy: -28.253 Base-Backbone interact. energy: 0.329 local terms energy: -27.250923 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -2.664 flat angles C4'-P-C4' energy: -5.089 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -6.511 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -97.346210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.346210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.537906 (E_RNA) where: Base-Base interactions energy: -63.189 where: short stacking energy: -27.063 Base-Backbone interact. energy: -0.751 local terms energy: -33.598014 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.017 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -6.124 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -99.767704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.767704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.773100 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -25.192 Base-Backbone interact. energy: -0.000 local terms energy: -32.762495 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -98.670993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.670993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.689112 (E_RNA) where: Base-Base interactions energy: -67.239 where: short stacking energy: -26.233 Base-Backbone interact. energy: -1.941 local terms energy: -29.509648 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -87.842624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.842624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.886627 (E_RNA) where: Base-Base interactions energy: -60.931 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.000 local terms energy: -26.954852 where: bonds (distance) C4'-P energy: -4.620 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -3.453 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -108.274741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.363465 (E_RNA) where: Base-Base interactions energy: -72.702 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.000 local terms energy: -35.661558 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -102.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742930 (E_RNA) where: Base-Base interactions energy: -68.536 where: short stacking energy: -27.420 Base-Backbone interact. energy: -0.033 local terms energy: -34.173915 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -104.470874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.473087 (E_RNA) where: Base-Base interactions energy: -69.694 where: short stacking energy: -28.391 Base-Backbone interact. energy: -0.360 local terms energy: -34.419578 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -103.859737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.859737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.227821 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.546 local terms energy: -35.488689 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -7.592 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -103.392432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.392432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.392432 (E_RNA) where: Base-Base interactions energy: -67.762 where: short stacking energy: -30.266 Base-Backbone interact. energy: -2.150 local terms energy: -33.479754 where: bonds (distance) C4'-P energy: -4.844 bonds (distance) P-C4' energy: -6.689 flat angles C4'-P-C4' energy: -6.726 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -7.693 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -102.078142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.078142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187689 (E_RNA) where: Base-Base interactions energy: -69.471 where: short stacking energy: -32.400 Base-Backbone interact. energy: -0.014 local terms energy: -32.703013 where: bonds (distance) C4'-P energy: -3.953 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -95.207561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.207561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.215497 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.085 local terms energy: -34.011207 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -3.184 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -98.472405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.472405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.534838 (E_RNA) where: Base-Base interactions energy: -66.021 where: short stacking energy: -24.961 Base-Backbone interact. energy: -0.474 local terms energy: -32.040418 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -1.688 tors. eta vs tors. theta energy: -8.160 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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -95.020106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.020106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.098642 (E_RNA) where: Base-Base interactions energy: -63.250 where: short stacking energy: -25.287 Base-Backbone interact. energy: -0.587 local terms energy: -31.261975 where: bonds (distance) C4'-P energy: -4.335 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -4.963 tors. eta vs tors. theta energy: -5.633 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -81.237558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.237558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.245498 (E_RNA) where: Base-Base interactions energy: -53.072 where: short stacking energy: -18.671 Base-Backbone interact. energy: -0.297 local terms energy: -27.876449 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -3.309 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -1.706 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -101.784387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.784387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846065 (E_RNA) where: Base-Base interactions energy: -65.772 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.188 local terms energy: -35.885750 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -9.495 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -107.323489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.404413 (E_RNA) where: Base-Base interactions energy: -71.204 where: short stacking energy: -30.671 Base-Backbone interact. energy: -0.064 local terms energy: -36.137137 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -99.290458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.290458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.367494 (E_RNA) where: Base-Base interactions energy: -66.474 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.586 local terms energy: -32.307293 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -5.470 flat angles C4'-P-C4' energy: -8.211 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -5.748 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -103.508744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.508744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512406 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -28.182 Base-Backbone interact. energy: -1.308 local terms energy: -33.234992 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -5.600 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -6.763 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -98.886420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.886420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.051657 (E_RNA) where: Base-Base interactions energy: -64.731 where: short stacking energy: -24.399 Base-Backbone interact. energy: -0.669 local terms energy: -33.651541 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.654 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -102.056075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.056075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.056075 (E_RNA) where: Base-Base interactions energy: -70.328 where: short stacking energy: -29.011 Base-Backbone interact. energy: -1.201 local terms energy: -30.526901 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -5.126 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -4.256 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -97.995907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.995907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.041249 (E_RNA) where: Base-Base interactions energy: -65.351 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.009 local terms energy: -32.681565 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -5.988 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -95.932827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.932827 (E_RNA) where: Base-Base interactions energy: -63.359 where: short stacking energy: -23.549 Base-Backbone interact. energy: -0.001 local terms energy: -32.572356 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -4.694 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -97.078639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.078639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.092417 (E_RNA) where: Base-Base interactions energy: -65.163 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.078 local terms energy: -31.851324 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.180 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -6.375 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: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -98.792732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.792732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.819374 (E_RNA) where: Base-Base interactions energy: -65.404 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.249 local terms energy: -33.166188 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -110.723019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.723019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.723019 (E_RNA) where: Base-Base interactions energy: -75.256 where: short stacking energy: -30.332 Base-Backbone interact. energy: -1.363 local terms energy: -34.104578 where: bonds (distance) C4'-P energy: -7.058 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -3.643 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -7.846 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: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -106.972439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.994535 (E_RNA) where: Base-Base interactions energy: -69.872 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.247 local terms energy: -36.875972 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -107.518090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.518090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.518090 (E_RNA) where: Base-Base interactions energy: -68.934 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.509 local terms energy: -38.075827 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.801 flat angles P-C4'-P energy: -5.782 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -104.995395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.995395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.995395 (E_RNA) where: Base-Base interactions energy: -70.031 where: short stacking energy: -29.275 Base-Backbone interact. energy: -0.297 local terms energy: -34.666772 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -2.637 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -103.411225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.411225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.451667 (E_RNA) where: Base-Base interactions energy: -68.078 where: short stacking energy: -29.720 Base-Backbone interact. energy: -1.017 local terms energy: -34.355960 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -5.609 flat angles P-C4'-P energy: -6.021 tors. eta vs tors. theta energy: -7.488 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: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -97.932914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.932914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.969252 (E_RNA) where: Base-Base interactions energy: -65.472 where: short stacking energy: -23.940 Base-Backbone interact. energy: -1.839 local terms energy: -30.658006 where: bonds (distance) C4'-P energy: -2.553 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -100.068973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.068973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.068973 (E_RNA) where: Base-Base interactions energy: -71.410 where: short stacking energy: -32.932 Base-Backbone interact. energy: -0.765 local terms energy: -27.894286 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -1.676 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -96.956582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.956582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.485939 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -27.399 Base-Backbone interact. energy: -0.634 local terms energy: -31.776087 where: bonds (distance) C4'-P energy: -4.489 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -6.569 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -97.589566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719032 (E_RNA) where: Base-Base interactions energy: -62.310 where: short stacking energy: -27.724 Base-Backbone interact. energy: -1.332 local terms energy: -34.076490 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -78.176531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.176531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.471094 (E_RNA) where: Base-Base interactions energy: -54.197 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.122 local terms energy: -25.151946 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -4.658 flat angles P-C4'-P energy: -0.724 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 1.295 (S_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: 40 Temperature: 0.900000 Total energy: -107.555720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.568831 (E_RNA) where: Base-Base interactions energy: -69.764 where: short stacking energy: -26.805 Base-Backbone interact. energy: -1.418 local terms energy: -36.386511 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -108.319840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.319840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.319840 (E_RNA) where: Base-Base interactions energy: -71.225 where: short stacking energy: -31.656 Base-Backbone interact. energy: -0.053 local terms energy: -37.042054 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.440 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -102.493224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.519540 (E_RNA) where: Base-Base interactions energy: -70.497 where: short stacking energy: -30.826 Base-Backbone interact. energy: 0.933 local terms energy: -32.955391 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -6.315 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -7.579 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: 40 Temperature: 1.050000 Total energy: -106.969605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.971196 (E_RNA) where: Base-Base interactions energy: -70.079 where: short stacking energy: -26.038 Base-Backbone interact. energy: -0.101 local terms energy: -36.790775 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -3.748 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -105.341481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.341481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.364297 (E_RNA) where: Base-Base interactions energy: -68.608 where: short stacking energy: -32.701 Base-Backbone interact. energy: -0.000 local terms energy: -36.756406 where: bonds (distance) C4'-P energy: -7.347 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -95.150216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.150216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.260052 (E_RNA) where: Base-Base interactions energy: -63.756 where: short stacking energy: -27.840 Base-Backbone interact. energy: -0.149 local terms energy: -31.355812 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: 1.037 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -95.123642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.123642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.123642 (E_RNA) where: Base-Base interactions energy: -59.032 where: short stacking energy: -26.018 Base-Backbone interact. energy: -0.642 local terms energy: -35.449631 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.069944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.069944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.069944 (E_RNA) where: Base-Base interactions energy: -71.145 where: short stacking energy: -26.324 Base-Backbone interact. energy: -0.000 local terms energy: -23.924781 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -4.247 flat angles C4'-P-C4' energy: -5.583 flat angles P-C4'-P energy: -1.226 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -94.152589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.152589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.197373 (E_RNA) where: Base-Base interactions energy: -63.405 where: short stacking energy: -23.310 Base-Backbone interact. energy: -0.915 local terms energy: -29.877528 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -4.994 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -90.434314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.434314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.446537 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -19.936 Base-Backbone interact. energy: -0.080 local terms energy: -30.524378 where: bonds (distance) C4'-P energy: -4.207 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.646238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.665283 (E_RNA) where: Base-Base interactions energy: -72.337 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.132 local terms energy: -36.196907 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -8.681 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -108.839922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.839922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.863711 (E_RNA) where: Base-Base interactions energy: -69.965 where: short stacking energy: -32.822 Base-Backbone interact. energy: -1.695 local terms energy: -37.203252 where: bonds (distance) C4'-P energy: -6.341 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.112 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -105.744301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.744301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750813 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -28.933 Base-Backbone interact. energy: -0.001 local terms energy: -35.950404 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -7.844 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: 41 Temperature: 1.050000 Total energy: -102.978928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.978928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.978928 (E_RNA) where: Base-Base interactions energy: -68.894 where: short stacking energy: -29.646 Base-Backbone interact. energy: -0.042 local terms energy: -34.043242 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -4.858 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -103.408220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.408220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.474718 (E_RNA) where: Base-Base interactions energy: -71.279 where: short stacking energy: -28.885 Base-Backbone interact. energy: 0.551 local terms energy: -32.746717 where: bonds (distance) C4'-P energy: -7.157 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -8.450 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -6.490 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -96.963430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.963430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.085280 (E_RNA) where: Base-Base interactions energy: -63.932 where: short stacking energy: -22.650 Base-Backbone interact. energy: -0.402 local terms energy: -32.751535 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -7.610 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -3.792 tors. eta vs tors. theta energy: -6.563 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: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -97.989936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.146989 (E_RNA) where: Base-Base interactions energy: -59.711 where: short stacking energy: -23.109 Base-Backbone interact. energy: -1.803 local terms energy: -36.633061 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -6.891 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -96.729545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.729545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.813573 (E_RNA) where: Base-Base interactions energy: -60.887 where: short stacking energy: -22.646 Base-Backbone interact. energy: -0.118 local terms energy: -35.808240 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -5.404 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -8.500 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -95.739262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.739262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.196748 (E_RNA) where: Base-Base interactions energy: -62.773 where: short stacking energy: -23.704 Base-Backbone interact. energy: -0.048 local terms energy: -33.375895 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -94.227542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.227542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.245207 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.271 local terms energy: -32.115628 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.482 flat angles P-C4'-P energy: -3.613 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -108.615184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.615184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.619412 (E_RNA) where: Base-Base interactions energy: -71.586 where: short stacking energy: -29.134 Base-Backbone interact. energy: -2.237 local terms energy: -34.795791 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -6.595 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -108.168734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.168734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.168734 (E_RNA) where: Base-Base interactions energy: -69.255 where: short stacking energy: -26.763 Base-Backbone interact. energy: -1.837 local terms energy: -37.076559 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -109.131467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.131467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.159052 (E_RNA) where: Base-Base interactions energy: -70.939 where: short stacking energy: -30.746 Base-Backbone interact. energy: -0.012 local terms energy: -38.207878 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -6.000 tors. eta vs tors. theta energy: -7.343 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -103.009842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.009842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.009842 (E_RNA) where: Base-Base interactions energy: -71.082 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.124 local terms energy: -31.804725 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -101.295255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.331234 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -22.024 Base-Backbone interact. energy: -1.293 local terms energy: -33.721213 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -6.275 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -98.498203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.498203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551439 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -25.764 Base-Backbone interact. energy: -0.161 local terms energy: -31.326071 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -7.259 flat angles P-C4'-P energy: -2.306 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -94.059784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.059784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.072604 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.056 local terms energy: -30.302752 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -6.557 flat angles C4'-P-C4' energy: -6.076 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -92.242595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.242595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.242595 (E_RNA) where: Base-Base interactions energy: -65.752 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.007 local terms energy: -26.483495 where: bonds (distance) C4'-P energy: -3.937 bonds (distance) P-C4' energy: -5.346 flat angles C4'-P-C4' energy: -4.270 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -92.553704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.553704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.553704 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -25.250 Base-Backbone interact. energy: -0.167 local terms energy: -30.472531 where: bonds (distance) C4'-P energy: -5.643 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -4.235 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -95.507179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.611314 (E_RNA) where: Base-Base interactions energy: -64.119 where: short stacking energy: -31.709 Base-Backbone interact. energy: -0.010 local terms energy: -31.481844 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -4.992 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -109.035976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.035976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.035976 (E_RNA) where: Base-Base interactions energy: -70.284 where: short stacking energy: -26.423 Base-Backbone interact. energy: -0.083 local terms energy: -38.668182 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.013 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -9.253 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: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -105.415265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.415265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415265 (E_RNA) where: Base-Base interactions energy: -68.982 where: short stacking energy: -31.040 Base-Backbone interact. energy: -0.638 local terms energy: -35.795449 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.244 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -108.111229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.111229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.119599 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -30.759 Base-Backbone interact. energy: -1.059 local terms energy: -35.451899 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -102.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.990984 (E_RNA) where: Base-Base interactions energy: -70.356 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.347 local terms energy: -32.288629 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.487 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -4.188 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -102.885291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.885291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.885291 (E_RNA) where: Base-Base interactions energy: -68.238 where: short stacking energy: -30.352 Base-Backbone interact. energy: -0.894 local terms energy: -33.752763 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -6.880 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -4.426 tors. eta vs tors. theta energy: -9.003 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: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -100.082621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.082621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.151873 (E_RNA) where: Base-Base interactions energy: -67.457 where: short stacking energy: -28.681 Base-Backbone interact. energy: -0.645 local terms energy: -32.049654 where: bonds (distance) C4'-P energy: -6.925 bonds (distance) P-C4' energy: -6.967 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -5.940 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: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -97.395815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.395815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.510584 (E_RNA) where: Base-Base interactions energy: -64.109 where: short stacking energy: -24.654 Base-Backbone interact. energy: -1.146 local terms energy: -32.255869 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.686 flat angles P-C4'-P energy: -4.263 tors. eta vs tors. theta energy: -5.045 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -101.467679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.467679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.488577 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -25.485 Base-Backbone interact. energy: -1.031 local terms energy: -35.387374 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -8.972 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -5.160 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -88.712768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.712768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.849853 (E_RNA) where: Base-Base interactions energy: -59.903 where: short stacking energy: -24.019 Base-Backbone interact. energy: -0.221 local terms energy: -28.726527 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -7.789 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -92.499278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.499278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.582217 (E_RNA) where: Base-Base interactions energy: -59.826 where: short stacking energy: -21.541 Base-Backbone interact. energy: -0.292 local terms energy: -32.463886 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -7.357 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -108.802171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.802171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.802171 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.001 local terms energy: -37.270152 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.708 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -105.202755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.202755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.202755 (E_RNA) where: Base-Base interactions energy: -67.665 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.036 local terms energy: -37.502112 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -108.242358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.242358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.242358 (E_RNA) where: Base-Base interactions energy: -70.949 where: short stacking energy: -32.290 Base-Backbone interact. energy: -0.144 local terms energy: -37.150052 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -8.822 flat angles P-C4'-P energy: -3.675 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_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: 44 Temperature: 1.050000 Total energy: -102.147388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.147388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189760 (E_RNA) where: Base-Base interactions energy: -67.772 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.391 local terms energy: -34.027332 where: bonds (distance) C4'-P energy: -5.054 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -5.773 tors. eta vs tors. theta energy: -6.352 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -100.140964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.140964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.371178 (E_RNA) where: Base-Base interactions energy: -65.608 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.006 local terms energy: -34.757161 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -102.002107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.002107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.073249 (E_RNA) where: Base-Base interactions energy: -66.574 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.394 local terms energy: -35.104690 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -3.914 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -8.487 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -90.705994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.705994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.416607 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -24.619 Base-Backbone interact. energy: -0.498 local terms energy: -31.056419 where: bonds (distance) C4'-P energy: -5.803 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.171 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -3.900 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -99.616086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.616086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.682986 (E_RNA) where: Base-Base interactions energy: -66.969 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.568 local terms energy: -32.145950 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -5.424 flat angles C4'-P-C4' energy: -9.399 flat angles P-C4'-P energy: -2.370 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -97.076165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.076165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.180467 (E_RNA) where: Base-Base interactions energy: -59.940 where: short stacking energy: -23.657 Base-Backbone interact. energy: -1.095 local terms energy: -36.144856 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -6.140 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -6.817 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -94.983059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.983059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.007275 (E_RNA) where: Base-Base interactions energy: -64.199 where: short stacking energy: -25.338 Base-Backbone interact. energy: -0.579 local terms energy: -30.229213 where: bonds (distance) C4'-P energy: -6.280 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -108.115705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.115705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.233790 (E_RNA) where: Base-Base interactions energy: -72.660 where: short stacking energy: -31.086 Base-Backbone interact. energy: -1.476 local terms energy: -34.097074 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -4.210 flat angles P-C4'-P energy: -6.023 tors. eta vs tors. theta energy: -7.243 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -105.855549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.855549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.889849 (E_RNA) where: Base-Base interactions energy: -68.254 where: short stacking energy: -28.575 Base-Backbone interact. energy: -0.004 local terms energy: -37.632135 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -6.704 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -107.742678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.742678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.788282 (E_RNA) where: Base-Base interactions energy: -70.669 where: short stacking energy: -30.226 Base-Backbone interact. energy: -0.035 local terms energy: -37.085143 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -8.712 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -100.819194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.819194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223503 (E_RNA) where: Base-Base interactions energy: -62.963 where: short stacking energy: -28.573 Base-Backbone interact. energy: -0.000 local terms energy: -38.260458 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.404 (S_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: -103.401888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.411468 (E_RNA) where: Base-Base interactions energy: -66.547 where: short stacking energy: -27.488 Base-Backbone interact. energy: -1.531 local terms energy: -35.333292 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.291647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.291647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.291647 (E_RNA) where: Base-Base interactions energy: -66.264 where: short stacking energy: -25.634 Base-Backbone interact. energy: 1.188 local terms energy: -32.215238 where: bonds (distance) C4'-P energy: -6.139 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -99.745427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.745427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.882409 (E_RNA) where: Base-Base interactions energy: -65.494 where: short stacking energy: -29.261 Base-Backbone interact. energy: -1.089 local terms energy: -33.298733 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -7.470 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: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -91.082180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.082180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.082180 (E_RNA) where: Base-Base interactions energy: -55.899 where: short stacking energy: -24.299 Base-Backbone interact. energy: -0.548 local terms energy: -34.634791 where: bonds (distance) C4'-P energy: -6.550 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -93.537503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.537503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.544216 (E_RNA) where: Base-Base interactions energy: -64.930 where: short stacking energy: -22.959 Base-Backbone interact. energy: 0.107 local terms energy: -28.721707 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -1.873 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -87.523581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.523581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.728255 (E_RNA) where: Base-Base interactions energy: -56.494 where: short stacking energy: -24.211 Base-Backbone interact. energy: -0.091 local terms energy: -31.143311 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -3.607 tors. eta vs tors. theta energy: -5.592 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -108.737422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.737422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744116 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.045 local terms energy: -36.570297 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -8.395 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: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -109.357192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.357192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.357192 (E_RNA) where: Base-Base interactions energy: -73.808 where: short stacking energy: -31.261 Base-Backbone interact. energy: -1.438 local terms energy: -34.110807 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -6.957 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -6.574 tors. eta vs tors. theta energy: -5.627 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -107.688679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.688679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698470 (E_RNA) where: Base-Base interactions energy: -68.208 where: short stacking energy: -28.855 Base-Backbone interact. energy: -1.147 local terms energy: -38.344202 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -104.688779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.688779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.688779 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -24.910 Base-Backbone interact. energy: -0.089 local terms energy: -36.099114 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -104.075852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.075852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.075852 (E_RNA) where: Base-Base interactions energy: -67.655 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.883 local terms energy: -35.537779 where: bonds (distance) C4'-P energy: -5.940 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -7.276 tors. eta vs tors. theta energy: -6.122 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: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -98.683023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.683023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.838689 (E_RNA) where: Base-Base interactions energy: -66.176 where: short stacking energy: -23.729 Base-Backbone interact. energy: -2.300 local terms energy: -30.363182 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.901 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -4.201 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -96.134614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.134614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.134614 (E_RNA) where: Base-Base interactions energy: -59.834 where: short stacking energy: -26.376 Base-Backbone interact. energy: -0.000 local terms energy: -36.299831 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -6.627 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -94.696222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.696222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.716356 (E_RNA) where: Base-Base interactions energy: -61.329 where: short stacking energy: -24.744 Base-Backbone interact. energy: -1.149 local terms energy: -32.238093 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -91.043925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.043925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.141413 (E_RNA) where: Base-Base interactions energy: -57.141 where: short stacking energy: -23.121 Base-Backbone interact. energy: 0.021 local terms energy: -34.021183 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -7.725 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -90.945455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.945455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.044932 (E_RNA) where: Base-Base interactions energy: -59.440 where: short stacking energy: -20.151 Base-Backbone interact. energy: -0.996 local terms energy: -30.608683 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -5.133 flat angles P-C4'-P energy: -1.473 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -105.804567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.887259 (E_RNA) where: Base-Base interactions energy: -68.310 where: short stacking energy: -27.303 Base-Backbone interact. energy: -0.492 local terms energy: -37.085395 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -107.967360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.967360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.967360 (E_RNA) where: Base-Base interactions energy: -69.405 where: short stacking energy: -26.281 Base-Backbone interact. energy: -0.255 local terms energy: -38.307363 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -5.161 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: 3, replica: 6 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -104.759675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.759675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.759675 (E_RNA) where: Base-Base interactions energy: -72.474 where: short stacking energy: -30.583 Base-Backbone interact. energy: -0.618 local terms energy: -31.667996 where: bonds (distance) C4'-P energy: -4.827 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -107.490721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.490721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.560530 (E_RNA) where: Base-Base interactions energy: -70.306 where: short stacking energy: -29.697 Base-Backbone interact. energy: -1.455 local terms energy: -35.799589 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -107.555618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.555618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564330 (E_RNA) where: Base-Base interactions energy: -71.907 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.776 local terms energy: -34.880668 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.217 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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -99.877858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.877858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.076795 (E_RNA) where: Base-Base interactions energy: -64.397 where: short stacking energy: -26.438 Base-Backbone interact. energy: -1.143 local terms energy: -34.537112 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -3.849 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -96.703918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.703918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.721284 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.472 local terms energy: -26.528160 where: bonds (distance) C4'-P energy: -5.009 bonds (distance) P-C4' energy: -5.768 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -3.713 tors. eta vs tors. theta energy: -5.193 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: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -95.990278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.990278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.077674 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -27.607 Base-Backbone interact. energy: -0.174 local terms energy: -32.322609 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -4.853 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -8.677 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -92.537785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.537785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.561268 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -23.389 Base-Backbone interact. energy: -0.055 local terms energy: -29.649939 where: bonds (distance) C4'-P energy: -5.738 bonds (distance) P-C4' energy: -7.560 flat angles C4'-P-C4' energy: -8.896 flat angles P-C4'-P energy: -2.716 tors. eta vs tors. theta energy: -4.740 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -91.012221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.012221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.191970 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -25.178 Base-Backbone interact. energy: -0.239 local terms energy: -27.794365 where: bonds (distance) C4'-P energy: -3.490 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -5.857 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -5.798 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -106.422931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.422931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.422931 (E_RNA) where: Base-Base interactions energy: -69.398 where: short stacking energy: -27.445 Base-Backbone interact. energy: -0.455 local terms energy: -36.570267 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -4.461 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -104.321356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.321356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.379019 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -30.158 Base-Backbone interact. energy: -1.248 local terms energy: -35.835267 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.060 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -8.466 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -105.963137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.963137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.964919 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -28.255 Base-Backbone interact. energy: -1.411 local terms energy: -34.233165 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.614 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: -7.971 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -102.363386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.363386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.370494 (E_RNA) where: Base-Base interactions energy: -67.066 where: short stacking energy: -27.766 Base-Backbone interact. energy: -0.507 local terms energy: -34.797050 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.401 flat angles P-C4'-P energy: -3.481 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -102.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.168327 (E_RNA) where: Base-Base interactions energy: -66.963 where: short stacking energy: -28.462 Base-Backbone interact. energy: -0.000 local terms energy: -35.204568 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.484 flat angles P-C4'-P energy: -3.934 tors. eta vs tors. theta energy: -8.481 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: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -99.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.910015 (E_RNA) where: Base-Base interactions energy: -66.721 where: short stacking energy: -28.379 Base-Backbone interact. energy: -1.363 local terms energy: -31.825797 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.051 flat angles C4'-P-C4' energy: -6.411 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -100.946947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.946947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.946947 (E_RNA) where: Base-Base interactions energy: -65.914 where: short stacking energy: -22.195 Base-Backbone interact. energy: -0.591 local terms energy: -34.442385 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -6.242 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -96.246865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.246865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.660135 (E_RNA) where: Base-Base interactions energy: -59.379 where: short stacking energy: -21.020 Base-Backbone interact. energy: -1.184 local terms energy: -36.097383 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -97.310865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.311312 (E_RNA) where: Base-Base interactions energy: -64.735 where: short stacking energy: -19.763 Base-Backbone interact. energy: -0.004 local terms energy: -32.572021 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -6.006 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -86.456357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.456357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.456357 (E_RNA) where: Base-Base interactions energy: -59.574 where: short stacking energy: -20.227 Base-Backbone interact. energy: -0.321 local terms energy: -26.560892 where: bonds (distance) C4'-P energy: -5.726 bonds (distance) P-C4' energy: -5.995 flat angles C4'-P-C4' energy: -5.931 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -112.361828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.361828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.406936 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -29.556 Base-Backbone interact. energy: -1.833 local terms energy: -39.086844 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -3.974 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -106.406852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.406852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.497854 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -30.549 Base-Backbone interact. energy: -1.356 local terms energy: -35.103437 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.166 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -7.131 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -103.703458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.734263 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -25.380 Base-Backbone interact. energy: -0.011 local terms energy: -36.261923 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -8.522 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -7.981 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: 49 Temperature: 1.050000 Total energy: -89.577966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.577966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.656744 (E_RNA) where: Base-Base interactions energy: -61.871 where: short stacking energy: -23.902 Base-Backbone interact. energy: -0.049 local terms energy: -27.736862 where: bonds (distance) C4'-P energy: -2.952 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -100.317174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.317174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.317174 (E_RNA) where: Base-Base interactions energy: -69.438 where: short stacking energy: -27.930 Base-Backbone interact. energy: -0.004 local terms energy: -30.874328 where: bonds (distance) C4'-P energy: -6.165 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -96.323316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.323316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397446 (E_RNA) where: Base-Base interactions energy: -63.753 where: short stacking energy: -19.834 Base-Backbone interact. energy: -0.015 local terms energy: -32.630014 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -102.085285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.085285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.122731 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -29.454 Base-Backbone interact. energy: -0.184 local terms energy: -34.748641 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -4.153 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -94.039088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.039088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.101153 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.069 local terms energy: -31.095441 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -3.501 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -6.820 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: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -99.747552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.747552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816530 (E_RNA) where: Base-Base interactions energy: -64.705 where: short stacking energy: -21.822 Base-Backbone interact. energy: -0.316 local terms energy: -34.795578 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -1.907 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -8.752 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -82.688278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.688278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.269963 (E_RNA) where: Base-Base interactions energy: -55.118 where: short stacking energy: -22.346 Base-Backbone interact. energy: -0.204 local terms energy: -30.947850 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -7.710 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 3.582 (S_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: 50 Temperature: 0.900000 Total energy: -107.500710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564123 (E_RNA) where: Base-Base interactions energy: -71.120 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.781 local terms energy: -35.663305 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -3.678 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -103.684347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.684347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.684347 (E_RNA) where: Base-Base interactions energy: -68.040 where: short stacking energy: -27.868 Base-Backbone interact. energy: -0.330 local terms energy: -35.313444 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -4.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -103.943738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943738 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -26.211 Base-Backbone interact. energy: -0.074 local terms energy: -34.524566 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.177 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -104.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.744103 (E_RNA) where: Base-Base interactions energy: -70.804 where: short stacking energy: -31.027 Base-Backbone interact. energy: -0.018 local terms energy: -33.922155 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.857 flat angles C4'-P-C4' energy: -6.200 flat angles P-C4'-P energy: -4.680 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -100.627264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.627264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.974348 (E_RNA) where: Base-Base interactions energy: -65.767 where: short stacking energy: -28.717 Base-Backbone interact. energy: -0.000 local terms energy: -35.207420 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -98.346351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.346351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.372190 (E_RNA) where: Base-Base interactions energy: -68.289 where: short stacking energy: -25.872 Base-Backbone interact. energy: -0.287 local terms energy: -29.796585 where: bonds (distance) C4'-P energy: -1.250 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -99.259876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.259876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.259876 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.323 local terms energy: -36.126119 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -6.870 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -95.144096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.144096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.144096 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -22.779 Base-Backbone interact. energy: -0.426 local terms energy: -32.069353 where: bonds (distance) C4'-P energy: -5.190 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -90.201204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.201204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.294330 (E_RNA) where: Base-Base interactions energy: -62.546 where: short stacking energy: -23.833 Base-Backbone interact. energy: -0.809 local terms energy: -26.939369 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -2.647 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -81.059790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.059790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.342180 (E_RNA) where: Base-Base interactions energy: -52.399 where: short stacking energy: -19.516 Base-Backbone interact. energy: -0.004 local terms energy: -28.939187 where: bonds (distance) C4'-P energy: -3.701 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -111.793202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.793202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.793202 (E_RNA) where: Base-Base interactions energy: -73.548 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.026 local terms energy: -38.219855 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -109.013549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.013549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.013549 (E_RNA) where: Base-Base interactions energy: -72.274 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.923 local terms energy: -35.816994 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -102.128039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.128039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.128039 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -29.518 Base-Backbone interact. energy: -0.002 local terms energy: -35.367639 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -104.377365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.377365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.378070 (E_RNA) where: Base-Base interactions energy: -69.796 where: short stacking energy: -25.198 Base-Backbone interact. energy: -1.934 local terms energy: -32.648128 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -8.828 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -99.866941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.866941 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -26.608 Base-Backbone interact. energy: 0.109 local terms energy: -32.156001 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -8.084 flat angles C4'-P-C4' energy: -6.287 flat angles P-C4'-P energy: -2.427 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -102.267251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.267251 (E_RNA) where: Base-Base interactions energy: -67.754 where: short stacking energy: -28.768 Base-Backbone interact. energy: -1.567 local terms energy: -32.946157 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -6.445 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -95.409699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.409699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.438872 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.035 local terms energy: -30.910823 where: bonds (distance) C4'-P energy: -4.744 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -8.650 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -5.794 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -89.747748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.747748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.891880 (E_RNA) where: Base-Base interactions energy: -56.932 where: short stacking energy: -22.041 Base-Backbone interact. energy: -0.371 local terms energy: -32.589106 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -3.551 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: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -90.795174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.795174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.802347 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -24.275 Base-Backbone interact. energy: -1.340 local terms energy: -30.471534 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -8.576 flat angles C4'-P-C4' energy: -5.904 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -90.730186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.730186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.748685 (E_RNA) where: Base-Base interactions energy: -64.380 where: short stacking energy: -25.989 Base-Backbone interact. energy: -0.323 local terms energy: -26.045617 where: bonds (distance) C4'-P energy: -0.861 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.000 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -107.897966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.897966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.897966 (E_RNA) where: Base-Base interactions energy: -71.599 where: short stacking energy: -29.315 Base-Backbone interact. energy: -0.087 local terms energy: -36.211379 where: bonds (distance) C4'-P energy: -7.530 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -104.344890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.349480 (E_RNA) where: Base-Base interactions energy: -70.318 where: short stacking energy: -28.764 Base-Backbone interact. energy: -0.270 local terms energy: -33.761115 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -7.885 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -5.729 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -102.920375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.920375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.920375 (E_RNA) where: Base-Base interactions energy: -69.053 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.006 local terms energy: -33.861969 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -7.668 flat angles P-C4'-P energy: -3.353 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -105.099544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.099544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.124725 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.206 local terms energy: -35.235107 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -98.470641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.470641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.532013 (E_RNA) where: Base-Base interactions energy: -63.831 where: short stacking energy: -24.777 Base-Backbone interact. energy: -0.257 local terms energy: -34.443798 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.561 flat angles C4'-P-C4' energy: -8.107 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -100.969393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.969393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.990444 (E_RNA) where: Base-Base interactions energy: -68.103 where: short stacking energy: -24.985 Base-Backbone interact. energy: -1.709 local terms energy: -31.178567 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -6.023 flat angles C4'-P-C4' energy: -5.992 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -96.076337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.076337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.208054 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -27.910 Base-Backbone interact. energy: -0.333 local terms energy: -28.749243 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -2.296 flat angles C4'-P-C4' energy: -7.164 flat angles P-C4'-P energy: -5.531 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -95.341691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.341691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.462196 (E_RNA) where: Base-Base interactions energy: -61.150 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.001 local terms energy: -34.311342 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.656 flat angles C4'-P-C4' energy: -7.409 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -93.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.029853 (E_RNA) where: Base-Base interactions energy: -61.398 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.714 local terms energy: -31.917993 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -99.707956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.707956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.725360 (E_RNA) where: Base-Base interactions energy: -64.924 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.000 local terms energy: -34.800631 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.210 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -111.458599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.458599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.458599 (E_RNA) where: Base-Base interactions energy: -73.656 where: short stacking energy: -30.634 Base-Backbone interact. energy: -0.416 local terms energy: -37.386938 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -9.437 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: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -106.650863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.650863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.758561 (E_RNA) where: Base-Base interactions energy: -71.314 where: short stacking energy: -29.770 Base-Backbone interact. energy: -0.029 local terms energy: -35.415850 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -107.717865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.717865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.717865 (E_RNA) where: Base-Base interactions energy: -73.019 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.001 local terms energy: -34.697903 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -9.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -104.787292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.787292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.787292 (E_RNA) where: Base-Base interactions energy: -70.341 where: short stacking energy: -26.138 Base-Backbone interact. energy: -0.584 local terms energy: -33.862330 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -3.916 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -105.960635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.960635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.960635 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -28.526 Base-Backbone interact. energy: -0.502 local terms energy: -35.687762 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -5.768 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -4.579 tors. eta vs tors. theta energy: -9.586 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: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -101.547492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.547492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.628169 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -28.025 Base-Backbone interact. energy: -0.007 local terms energy: -37.152150 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.929 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -98.292135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.292135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.365467 (E_RNA) where: Base-Base interactions energy: -66.569 where: short stacking energy: -32.633 Base-Backbone interact. energy: -0.004 local terms energy: -31.792346 where: bonds (distance) C4'-P energy: -5.535 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.712 flat angles P-C4'-P energy: -4.599 tors. eta vs tors. theta energy: -7.884 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -95.867066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.867066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.969610 (E_RNA) where: Base-Base interactions energy: -67.430 where: short stacking energy: -26.553 Base-Backbone interact. energy: -1.667 local terms energy: -26.873058 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.121 flat angles P-C4'-P energy: -2.131 tors. eta vs tors. theta energy: -5.892 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -85.442452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.442452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.477336 (E_RNA) where: Base-Base interactions energy: -53.871 where: short stacking energy: -18.180 Base-Backbone interact. energy: -0.041 local terms energy: -31.565696 where: bonds (distance) C4'-P energy: -4.852 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.086 flat angles P-C4'-P energy: -7.396 tors. eta vs tors. theta energy: -4.490 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -90.479647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.479647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.508800 (E_RNA) where: Base-Base interactions energy: -61.490 where: short stacking energy: -23.629 Base-Backbone interact. energy: -0.437 local terms energy: -28.581509 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -2.166 tors. eta vs tors. theta energy: -5.562 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -106.751329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.899742 (E_RNA) where: Base-Base interactions energy: -70.592 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.917 local terms energy: -35.390014 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.336 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -105.287508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.360461 (E_RNA) where: Base-Base interactions energy: -73.692 where: short stacking energy: -30.647 Base-Backbone interact. energy: -1.728 local terms energy: -29.939866 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -5.753 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -3.064 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -104.031986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.031986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.054616 (E_RNA) where: Base-Base interactions energy: -67.406 where: short stacking energy: -27.439 Base-Backbone interact. energy: -1.157 local terms energy: -35.491177 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.277 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -5.596 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -106.840192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.840192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.843833 (E_RNA) where: Base-Base interactions energy: -69.957 where: short stacking energy: -27.971 Base-Backbone interact. energy: -1.284 local terms energy: -35.602507 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -8.185 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -102.380579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.380579 (E_RNA) where: Base-Base interactions energy: -68.642 where: short stacking energy: -28.605 Base-Backbone interact. energy: -1.952 local terms energy: -31.785953 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -7.851 flat angles C4'-P-C4' energy: -3.826 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -106.066221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066221 (E_RNA) where: Base-Base interactions energy: -71.514 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.781 local terms energy: -33.770907 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -4.885 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -97.499301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.499301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.527624 (E_RNA) where: Base-Base interactions energy: -65.325 where: short stacking energy: -25.095 Base-Backbone interact. energy: -1.564 local terms energy: -30.637982 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -4.977 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -9.128 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -96.989713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.989713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.989713 (E_RNA) where: Base-Base interactions energy: -66.696 where: short stacking energy: -25.202 Base-Backbone interact. energy: -0.035 local terms energy: -30.258632 where: bonds (distance) C4'-P energy: -3.569 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -9.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -95.561055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.561055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.615108 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -25.222 Base-Backbone interact. energy: -0.624 local terms energy: -32.442086 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -5.434 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.251375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.251375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.462495 (E_RNA) where: Base-Base interactions energy: -57.172 where: short stacking energy: -22.445 Base-Backbone interact. energy: -0.089 local terms energy: -32.200619 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -105.526473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526473 (E_RNA) where: Base-Base interactions energy: -69.078 where: short stacking energy: -28.729 Base-Backbone interact. energy: -0.730 local terms energy: -35.717928 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -7.715 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -109.408736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.408736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.419510 (E_RNA) where: Base-Base interactions energy: -68.799 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.777 local terms energy: -39.842731 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -7.985 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -108.399317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.399317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.502708 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -31.563 Base-Backbone interact. energy: -1.456 local terms energy: -36.826303 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -101.502843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.553243 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -30.026 Base-Backbone interact. energy: -0.047 local terms energy: -33.856687 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.352 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -5.624 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -97.596590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.596590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.682323 (E_RNA) where: Base-Base interactions energy: -66.800 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.776 local terms energy: -30.106020 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -4.437 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -100.108427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.108427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.108427 (E_RNA) where: Base-Base interactions energy: -66.404 where: short stacking energy: -24.865 Base-Backbone interact. energy: -0.499 local terms energy: -33.205851 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -4.506 flat angles P-C4'-P energy: -4.641 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -101.333321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.333321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.362970 (E_RNA) where: Base-Base interactions energy: -70.824 where: short stacking energy: -28.113 Base-Backbone interact. energy: -0.276 local terms energy: -30.263356 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -5.931 flat angles C4'-P-C4' energy: -4.936 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: -7.890 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: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -93.735103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.735103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.959878 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -27.914 Base-Backbone interact. energy: -0.000 local terms energy: -30.725796 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -89.617815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.617815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.768682 (E_RNA) where: Base-Base interactions energy: -61.222 where: short stacking energy: -23.867 Base-Backbone interact. energy: -1.265 local terms energy: -27.281739 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -5.035 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -89.237651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.237651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.275482 (E_RNA) where: Base-Base interactions energy: -60.493 where: short stacking energy: -23.197 Base-Backbone interact. energy: -0.803 local terms energy: -27.979739 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -3.289 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -109.078537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.090111 (E_RNA) where: Base-Base interactions energy: -74.050 where: short stacking energy: -32.037 Base-Backbone interact. energy: -0.000 local terms energy: -35.039508 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.896 flat angles C4'-P-C4' energy: -5.672 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -8.804 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -111.180549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.180549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.180549 (E_RNA) where: Base-Base interactions energy: -70.171 where: short stacking energy: -28.636 Base-Backbone interact. energy: -1.127 local terms energy: -39.881823 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -104.914767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.914767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.935314 (E_RNA) where: Base-Base interactions energy: -67.682 where: short stacking energy: -28.733 Base-Backbone interact. energy: -0.501 local terms energy: -36.752720 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -104.983730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983730 (E_RNA) where: Base-Base interactions energy: -68.793 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.222 local terms energy: -35.968504 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -8.645 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -106.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.493795 (E_RNA) where: Base-Base interactions energy: -67.164 where: short stacking energy: -30.331 Base-Backbone interact. energy: -1.900 local terms energy: -37.429425 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -7.613 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -101.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.108073 (E_RNA) where: Base-Base interactions energy: -66.067 where: short stacking energy: -24.659 Base-Backbone interact. energy: -1.241 local terms energy: -33.800554 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -4.005 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -105.127858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.127858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.226888 (E_RNA) where: Base-Base interactions energy: -68.145 where: short stacking energy: -28.896 Base-Backbone interact. energy: -1.297 local terms energy: -35.784719 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -5.852 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -100.535475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.535475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.558858 (E_RNA) where: Base-Base interactions energy: -65.383 where: short stacking energy: -30.417 Base-Backbone interact. energy: 0.901 local terms energy: -36.077484 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -8.372 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -6.122 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: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -100.609906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.609906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.622244 (E_RNA) where: Base-Base interactions energy: -65.782 where: short stacking energy: -28.442 Base-Backbone interact. energy: -1.166 local terms energy: -33.674686 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -9.024 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -83.770690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.770690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.771248 (E_RNA) where: Base-Base interactions energy: -60.303 where: short stacking energy: -23.997 Base-Backbone interact. energy: -0.008 local terms energy: -23.460517 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -2.178 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -108.525831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.525831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.562926 (E_RNA) where: Base-Base interactions energy: -72.178 where: short stacking energy: -29.719 Base-Backbone interact. energy: -1.005 local terms energy: -35.379865 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.887934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887934 (E_RNA) where: Base-Base interactions energy: -70.145 where: short stacking energy: -27.178 Base-Backbone interact. energy: -2.241 local terms energy: -35.501215 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -6.265 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: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -107.183086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.183086 (E_RNA) where: Base-Base interactions energy: -72.834 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.756 local terms energy: -33.593378 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -101.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.215635 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -30.694 Base-Backbone interact. energy: 0.175 local terms energy: -28.912431 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -5.226 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -6.874 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -106.697947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.697947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697947 (E_RNA) where: Base-Base interactions energy: -68.660 where: short stacking energy: -27.464 Base-Backbone interact. energy: -1.455 local terms energy: -36.582951 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.522 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -100.329039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.329039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340340 (E_RNA) where: Base-Base interactions energy: -70.884 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.756 local terms energy: -28.700592 where: bonds (distance) C4'-P energy: -2.686 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -102.134020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.134020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.194771 (E_RNA) where: Base-Base interactions energy: -67.313 where: short stacking energy: -29.185 Base-Backbone interact. energy: -0.000 local terms energy: -34.881806 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -97.610224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.610224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.675368 (E_RNA) where: Base-Base interactions energy: -61.783 where: short stacking energy: -27.661 Base-Backbone interact. energy: -0.578 local terms energy: -35.314718 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.668 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -97.601391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.601391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.643970 (E_RNA) where: Base-Base interactions energy: -66.401 where: short stacking energy: -26.658 Base-Backbone interact. energy: -1.088 local terms energy: -30.155410 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -6.628 flat angles C4'-P-C4' energy: -4.913 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -5.798 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -92.573961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.573961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.603664 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -24.898 Base-Backbone interact. energy: -0.174 local terms energy: -30.650253 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -3.310 tors. eta vs tors. theta energy: -6.774 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: 58 Temperature: 0.900000 Total energy: -107.297307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.297307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.312710 (E_RNA) where: Base-Base interactions energy: -73.060 where: short stacking energy: -31.228 Base-Backbone interact. energy: -0.416 local terms energy: -33.837307 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -108.031178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.031178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.046607 (E_RNA) where: Base-Base interactions energy: -69.291 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.070 local terms energy: -38.686457 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -5.508 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: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -108.069913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.069913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.069913 (E_RNA) where: Base-Base interactions energy: -73.185 where: short stacking energy: -30.671 Base-Backbone interact. energy: -1.152 local terms energy: -33.732551 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -105.395762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.395762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.423727 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -29.038 Base-Backbone interact. energy: -2.021 local terms energy: -34.667701 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -6.755 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -106.091466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.091466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.091466 (E_RNA) where: Base-Base interactions energy: -71.148 where: short stacking energy: -31.568 Base-Backbone interact. energy: -0.591 local terms energy: -34.352395 where: bonds (distance) C4'-P energy: -6.086 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -4.948 flat angles P-C4'-P energy: -6.582 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: 58 Temperature: 1.150000 Total energy: -105.336524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.336524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.336524 (E_RNA) where: Base-Base interactions energy: -65.259 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.551 local terms energy: -39.526403 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -95.576292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.576292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.679378 (E_RNA) where: Base-Base interactions energy: -60.046 where: short stacking energy: -26.172 Base-Backbone interact. energy: -0.009 local terms energy: -35.624256 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -6.485 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -89.269728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.269728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.337381 (E_RNA) where: Base-Base interactions energy: -60.355 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.001 local terms energy: -28.981558 where: bonds (distance) C4'-P energy: -4.855 bonds (distance) P-C4' energy: -7.612 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -1.792 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.993470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.993470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.046466 (E_RNA) where: Base-Base interactions energy: -60.640 where: short stacking energy: -22.127 Base-Backbone interact. energy: -1.682 local terms energy: -28.723687 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -6.633 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: 4 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -90.122224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.122224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.197621 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -23.470 Base-Backbone interact. energy: -0.093 local terms energy: -30.799169 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -4.896 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -6.729 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: 59 Temperature: 0.900000 Total energy: -109.180764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.180764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316292 (E_RNA) where: Base-Base interactions energy: -70.189 where: short stacking energy: -30.571 Base-Backbone interact. energy: -1.982 local terms energy: -37.144604 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -6.966 flat angles C4'-P-C4' energy: -5.572 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -109.506918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.506918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.506918 (E_RNA) where: Base-Base interactions energy: -73.175 where: short stacking energy: -29.013 Base-Backbone interact. energy: -0.005 local terms energy: -36.327252 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -8.642 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -105.405629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.405629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417869 (E_RNA) where: Base-Base interactions energy: -71.509 where: short stacking energy: -27.737 Base-Backbone interact. energy: -0.050 local terms energy: -33.859424 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: -8.472 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: 59 Temperature: 1.050000 Total energy: -106.824846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.824846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.833899 (E_RNA) where: Base-Base interactions energy: -72.024 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.634 local terms energy: -34.175950 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -4.985 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -108.876330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.876330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.896065 (E_RNA) where: Base-Base interactions energy: -72.196 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.375 local terms energy: -36.325046 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -5.957 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -96.794928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.794928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.820336 (E_RNA) where: Base-Base interactions energy: -61.551 where: short stacking energy: -23.948 Base-Backbone interact. energy: -0.110 local terms energy: -35.158532 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -6.063 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -96.231884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.304239 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -27.612 Base-Backbone interact. energy: 0.395 local terms energy: -33.622293 where: bonds (distance) C4'-P energy: -5.242 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -9.040 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -99.452432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.467938 (E_RNA) where: Base-Base interactions energy: -65.394 where: short stacking energy: -28.647 Base-Backbone interact. energy: -1.363 local terms energy: -32.711072 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -5.513 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: 7 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -92.626156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.626156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.667307 (E_RNA) where: Base-Base interactions energy: -62.797 where: short stacking energy: -21.972 Base-Backbone interact. energy: -0.482 local terms energy: -29.388707 where: bonds (distance) C4'-P energy: -5.774 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -3.865 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -87.947122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.947122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.015345 (E_RNA) where: Base-Base interactions energy: -59.105 where: short stacking energy: -20.257 Base-Backbone interact. energy: 0.086 local terms energy: -28.996239 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -8.010 flat angles P-C4'-P energy: -4.041 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -106.353413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.353413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.357867 (E_RNA) where: Base-Base interactions energy: -69.795 where: short stacking energy: -27.160 Base-Backbone interact. energy: -1.950 local terms energy: -34.612567 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -5.067 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -7.184 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -105.764090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.764090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.764090 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -29.782 Base-Backbone interact. energy: -0.511 local terms energy: -36.450468 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -106.369875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.369875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.399417 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -27.322 Base-Backbone interact. energy: -0.036 local terms energy: -34.942660 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -4.768 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -102.309144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.309144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.324133 (E_RNA) where: Base-Base interactions energy: -69.233 where: short stacking energy: -26.882 Base-Backbone interact. energy: -0.014 local terms energy: -33.077348 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -2.426 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -101.132701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.132701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183358 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -23.713 Base-Backbone interact. energy: -2.285 local terms energy: -34.920027 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -101.532681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.634294 (E_RNA) where: Base-Base interactions energy: -64.251 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.561 local terms energy: -36.822190 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -99.985278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.985278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.047398 (E_RNA) where: Base-Base interactions energy: -67.217 where: short stacking energy: -28.201 Base-Backbone interact. energy: -0.101 local terms energy: -32.729757 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.014 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -97.766550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.766550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.893571 (E_RNA) where: Base-Base interactions energy: -65.998 where: short stacking energy: -25.311 Base-Backbone interact. energy: -0.112 local terms energy: -31.783815 where: bonds (distance) C4'-P energy: -6.720 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -3.651 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -86.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.167765 (E_RNA) where: Base-Base interactions energy: -55.485 where: short stacking energy: -21.251 Base-Backbone interact. energy: -0.059 local terms energy: -30.623454 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -5.200 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -4.890 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -96.467012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.467012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.516535 (E_RNA) where: Base-Base interactions energy: -62.048 where: short stacking energy: -24.451 Base-Backbone interact. energy: -0.000 local terms energy: -34.468133 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -6.400 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -109.044957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.044957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.044957 (E_RNA) where: Base-Base interactions energy: -73.039 where: short stacking energy: -29.675 Base-Backbone interact. energy: -1.261 local terms energy: -34.745707 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -109.418935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.418935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474059 (E_RNA) where: Base-Base interactions energy: -71.054 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.645 local terms energy: -37.775155 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.276 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -104.436905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.436905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.436905 (E_RNA) where: Base-Base interactions energy: -70.424 where: short stacking energy: -29.248 Base-Backbone interact. energy: -0.000 local terms energy: -34.012806 where: bonds (distance) C4'-P energy: -5.506 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.276 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -102.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.943224 (E_RNA) where: Base-Base interactions energy: -68.922 where: short stacking energy: -29.414 Base-Backbone interact. energy: -1.605 local terms energy: -32.416554 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -8.150 flat angles C4'-P-C4' energy: -7.917 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -99.503893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.503893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.539135 (E_RNA) where: Base-Base interactions energy: -66.657 where: short stacking energy: -25.215 Base-Backbone interact. energy: -1.172 local terms energy: -31.709259 where: bonds (distance) C4'-P energy: -3.009 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -6.109 tors. eta vs tors. theta energy: -5.645 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -102.101349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.101349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.192387 (E_RNA) where: Base-Base interactions energy: -63.663 where: short stacking energy: -22.080 Base-Backbone interact. energy: -1.477 local terms energy: -37.052422 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.235 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -103.027664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.027664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052175 (E_RNA) where: Base-Base interactions energy: -65.281 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.986 local terms energy: -36.785061 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -6.986 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -85.112697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.112697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.585187 (E_RNA) where: Base-Base interactions energy: -50.922 where: short stacking energy: -16.846 Base-Backbone interact. energy: -0.839 local terms energy: -34.824779 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -97.443508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.443508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.451435 (E_RNA) where: Base-Base interactions energy: -59.941 where: short stacking energy: -26.251 Base-Backbone interact. energy: -0.663 local terms energy: -36.847052 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -89.994570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.994570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.998648 (E_RNA) where: Base-Base interactions energy: -58.406 where: short stacking energy: -22.080 Base-Backbone interact. energy: -2.091 local terms energy: -29.501617 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -2.320 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -111.105878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.105878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.105878 (E_RNA) where: Base-Base interactions energy: -73.542 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.427 local terms energy: -37.136803 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.060 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -109.011023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.011023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.030641 (E_RNA) where: Base-Base interactions energy: -72.464 where: short stacking energy: -26.688 Base-Backbone interact. energy: -0.075 local terms energy: -36.492137 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -101.368554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.368554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.374030 (E_RNA) where: Base-Base interactions energy: -67.312 where: short stacking energy: -30.205 Base-Backbone interact. energy: -1.566 local terms energy: -32.495465 where: bonds (distance) C4'-P energy: -4.248 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -7.038 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -102.955964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.955964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.023336 (E_RNA) where: Base-Base interactions energy: -64.470 where: short stacking energy: -27.405 Base-Backbone interact. energy: -1.006 local terms energy: -37.547872 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -8.056 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -7.969 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: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -100.404945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.404945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.411971 (E_RNA) where: Base-Base interactions energy: -64.962 where: short stacking energy: -26.895 Base-Backbone interact. energy: -0.221 local terms energy: -35.228659 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -4.933 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -98.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.236569 (E_RNA) where: Base-Base interactions energy: -63.757 where: short stacking energy: -24.513 Base-Backbone interact. energy: -0.763 local terms energy: -33.716837 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.591 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.544375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.544375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.548847 (E_RNA) where: Base-Base interactions energy: -69.069 where: short stacking energy: -23.686 Base-Backbone interact. energy: -0.045 local terms energy: -28.435556 where: bonds (distance) C4'-P energy: -4.810 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -6.531 flat angles P-C4'-P energy: -3.857 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -100.212194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.212194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.212194 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -24.541 Base-Backbone interact. energy: -2.062 local terms energy: -30.312038 where: bonds (distance) C4'-P energy: -2.511 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -6.192 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -92.349071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.349071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.437517 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -24.983 Base-Backbone interact. energy: -0.026 local terms energy: -28.363171 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -4.209 flat angles P-C4'-P energy: -2.995 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -90.526839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.526839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.673514 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -21.487 Base-Backbone interact. energy: -0.200 local terms energy: -34.258926 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -5.564 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -109.876220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.876220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.919071 (E_RNA) where: Base-Base interactions energy: -71.933 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.010 local terms energy: -37.975873 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -9.448 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -8.280 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: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -109.237062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.237062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.246493 (E_RNA) where: Base-Base interactions energy: -69.666 where: short stacking energy: -32.512 Base-Backbone interact. energy: -1.152 local terms energy: -38.428111 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -106.599630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.599630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.602338 (E_RNA) where: Base-Base interactions energy: -71.264 where: short stacking energy: -27.930 Base-Backbone interact. energy: -2.373 local terms energy: -32.964993 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -4.930 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -102.113875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.113875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113875 (E_RNA) where: Base-Base interactions energy: -69.990 where: short stacking energy: -24.749 Base-Backbone interact. energy: 1.567 local terms energy: -33.691245 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.984 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -97.108247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.108247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.248487 (E_RNA) where: Base-Base interactions energy: -67.512 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.041 local terms energy: -29.695308 where: bonds (distance) C4'-P energy: -3.907 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -97.375972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.375972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.375972 (E_RNA) where: Base-Base interactions energy: -65.821 where: short stacking energy: -22.868 Base-Backbone interact. energy: -0.590 local terms energy: -30.965731 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -5.693 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -3.524 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -97.090565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.090565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129380 (E_RNA) where: Base-Base interactions energy: -66.947 where: short stacking energy: -25.626 Base-Backbone interact. energy: -0.400 local terms energy: -29.782526 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.372 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -5.865 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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -92.512960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.512960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.557974 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -26.537 Base-Backbone interact. energy: -0.330 local terms energy: -31.412675 where: bonds (distance) C4'-P energy: -5.369 bonds (distance) P-C4' energy: -6.960 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -93.861380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.071247 (E_RNA) where: Base-Base interactions energy: -61.311 where: short stacking energy: -23.100 Base-Backbone interact. energy: -0.560 local terms energy: -32.200192 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -5.053 flat angles C4'-P-C4' energy: -8.306 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -98.307957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.350772 (E_RNA) where: Base-Base interactions energy: -62.243 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.310 local terms energy: -35.797126 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -110.342179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.342179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.342179 (E_RNA) where: Base-Base interactions energy: -72.468 where: short stacking energy: -30.491 Base-Backbone interact. energy: -0.013 local terms energy: -37.861278 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.356 flat angles P-C4'-P energy: -3.905 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -106.613465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.613465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.640351 (E_RNA) where: Base-Base interactions energy: -73.365 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.006 local terms energy: -33.269729 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -106.123464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.123464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.212545 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -29.361 Base-Backbone interact. energy: -0.858 local terms energy: -38.292800 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -8.138 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -107.549839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.549839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715721 (E_RNA) where: Base-Base interactions energy: -71.112 where: short stacking energy: -30.320 Base-Backbone interact. energy: 0.250 local terms energy: -36.854019 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -8.509 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: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -104.737375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.737375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.737375 (E_RNA) where: Base-Base interactions energy: -71.204 where: short stacking energy: -28.953 Base-Backbone interact. energy: -0.115 local terms energy: -33.418541 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -7.162 flat angles C4'-P-C4' energy: -6.014 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -99.453377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.453377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.637166 (E_RNA) where: Base-Base interactions energy: -61.675 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.460 local terms energy: -37.502858 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.771 flat angles P-C4'-P energy: -2.096 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -94.895413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.895413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.958763 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -24.713 Base-Backbone interact. energy: -0.499 local terms energy: -27.923918 where: bonds (distance) C4'-P energy: -4.749 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -100.811606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.811606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.854679 (E_RNA) where: Base-Base interactions energy: -65.639 where: short stacking energy: -29.932 Base-Backbone interact. energy: -0.261 local terms energy: -34.954560 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.835 flat angles P-C4'-P energy: -4.023 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -93.775256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.775256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775831 (E_RNA) where: Base-Base interactions energy: -63.973 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.169 local terms energy: -29.634020 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -3.589 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -90.037985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.037985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.142223 (E_RNA) where: Base-Base interactions energy: -58.734 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.009 local terms energy: -31.399936 where: bonds (distance) C4'-P energy: -5.361 bonds (distance) P-C4' energy: -5.300 flat angles C4'-P-C4' energy: -8.514 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -108.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.940903 (E_RNA) where: Base-Base interactions energy: -71.287 where: short stacking energy: -29.479 Base-Backbone interact. energy: -1.010 local terms energy: -36.644803 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -4.595 tors. eta vs tors. theta energy: -7.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -106.239412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296863 (E_RNA) where: Base-Base interactions energy: -75.030 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.010 local terms energy: -31.256888 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: 0.902 tors. eta vs tors. theta energy: -8.820 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: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -104.937991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.027537 (E_RNA) where: Base-Base interactions energy: -68.057 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.293 local terms energy: -36.678099 where: bonds (distance) C4'-P energy: -5.158 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -7.815 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -95.276984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.276984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.374044 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -25.168 Base-Backbone interact. energy: -0.240 local terms energy: -30.072225 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -4.041 flat angles C4'-P-C4' energy: -5.722 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -101.719944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.719944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.759519 (E_RNA) where: Base-Base interactions energy: -69.394 where: short stacking energy: -31.676 Base-Backbone interact. energy: -0.852 local terms energy: -31.513878 where: bonds (distance) C4'-P energy: -3.999 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -2.944 tors. eta vs tors. theta energy: -7.863 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: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -94.478882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.478882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.503277 (E_RNA) where: Base-Base interactions energy: -63.740 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.102 local terms energy: -30.661310 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.607 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -97.698879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.698879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.802618 (E_RNA) where: Base-Base interactions energy: -65.000 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.001 local terms energy: -32.801574 where: bonds (distance) C4'-P energy: -5.136 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -95.435998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.435998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.743839 (E_RNA) where: Base-Base interactions energy: -63.871 where: short stacking energy: -25.817 Base-Backbone interact. energy: -0.082 local terms energy: -31.791047 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -92.256156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.256156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.546164 (E_RNA) where: Base-Base interactions energy: -61.929 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.000 local terms energy: -31.616696 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -5.846 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -89.197068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.197068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.271025 (E_RNA) where: Base-Base interactions energy: -63.180 where: short stacking energy: -21.891 Base-Backbone interact. energy: -0.209 local terms energy: -25.881677 where: bonds (distance) C4'-P energy: -5.232 bonds (distance) P-C4' energy: -4.067 flat angles C4'-P-C4' energy: -6.319 flat angles P-C4'-P energy: -2.926 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -104.919545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.919545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.942457 (E_RNA) where: Base-Base interactions energy: -71.535 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.167 local terms energy: -33.240998 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -4.610 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -107.800651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.800651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.800651 (E_RNA) where: Base-Base interactions energy: -71.802 where: short stacking energy: -29.469 Base-Backbone interact. energy: -0.011 local terms energy: -35.987265 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -4.850 tors. eta vs tors. theta energy: -7.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -106.008586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.008586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.008586 (E_RNA) where: Base-Base interactions energy: -71.015 where: short stacking energy: -28.606 Base-Backbone interact. energy: -0.009 local terms energy: -34.985269 where: bonds (distance) C4'-P energy: -6.601 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -105.980670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.980670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.982655 (E_RNA) where: Base-Base interactions energy: -69.816 where: short stacking energy: -29.129 Base-Backbone interact. energy: -0.543 local terms energy: -35.623351 where: bonds (distance) C4'-P energy: -6.214 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.382 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -98.050986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.050986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.050986 (E_RNA) where: Base-Base interactions energy: -66.448 where: short stacking energy: -29.290 Base-Backbone interact. energy: -1.014 local terms energy: -30.588740 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -0.584 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_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: 66 Temperature: 1.150000 Total energy: -101.503185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.503185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.573619 (E_RNA) where: Base-Base interactions energy: -69.155 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.655 local terms energy: -31.763423 where: bonds (distance) C4'-P energy: -4.488 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -96.810374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.810374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.838515 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -29.699 Base-Backbone interact. energy: -0.047 local terms energy: -27.663662 where: bonds (distance) C4'-P energy: -0.787 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -4.794 tors. eta vs tors. theta energy: -4.342 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: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -94.663843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.663843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.684950 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -26.510 Base-Backbone interact. energy: -0.642 local terms energy: -30.072134 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -4.746 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -4.065 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -94.786302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.786302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.791011 (E_RNA) where: Base-Base interactions energy: -59.918 where: short stacking energy: -22.818 Base-Backbone interact. energy: -0.432 local terms energy: -34.441283 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -5.741 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: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -96.907135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.907135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.908414 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -23.961 Base-Backbone interact. energy: -1.246 local terms energy: -32.108643 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -5.077 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: 67 Temperature: 0.900000 Total energy: -108.682460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.682460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.682460 (E_RNA) where: Base-Base interactions energy: -70.868 where: short stacking energy: -31.505 Base-Backbone interact. energy: -0.885 local terms energy: -36.929392 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.225 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -106.537295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.537295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.540160 (E_RNA) where: Base-Base interactions energy: -73.954 where: short stacking energy: -29.974 Base-Backbone interact. energy: 0.235 local terms energy: -32.821269 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -4.560 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -106.793219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.793219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.932788 (E_RNA) where: Base-Base interactions energy: -69.525 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.398 local terms energy: -37.010414 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.304 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -8.882 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -103.917033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.917033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.917033 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -30.374 Base-Backbone interact. energy: -0.417 local terms energy: -33.111204 where: bonds (distance) C4'-P energy: -7.709 bonds (distance) P-C4' energy: -3.945 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -104.537496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.537496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583744 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.541 local terms energy: -37.488604 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -7.044 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: 67 Temperature: 1.150000 Total energy: -102.148560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.148560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.191016 (E_RNA) where: Base-Base interactions energy: -65.757 where: short stacking energy: -29.368 Base-Backbone interact. energy: -1.415 local terms energy: -35.019536 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.482 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -100.226677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.226677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231446 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -31.520 Base-Backbone interact. energy: -0.000 local terms energy: -30.371060 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -6.519 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -101.786833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.786833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.789463 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -29.819 Base-Backbone interact. energy: -0.003 local terms energy: -30.873444 where: bonds (distance) C4'-P energy: -5.563 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -93.998795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.998795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.142399 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -22.371 Base-Backbone interact. energy: -0.170 local terms energy: -31.051141 where: bonds (distance) C4'-P energy: -3.013 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -4.577 tors. eta vs tors. theta energy: -7.422 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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -86.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.613177 (E_RNA) where: Base-Base interactions energy: -62.310 where: short stacking energy: -23.811 Base-Backbone interact. energy: -0.346 local terms energy: -23.957124 where: bonds (distance) C4'-P energy: -4.525 bonds (distance) P-C4' energy: -5.585 flat angles C4'-P-C4' energy: -4.598 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -111.009859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.009859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.023735 (E_RNA) where: Base-Base interactions energy: -72.449 where: short stacking energy: -30.410 Base-Backbone interact. energy: -1.166 local terms energy: -37.408569 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.735 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -6.520 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -105.437646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.437646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.479008 (E_RNA) where: Base-Base interactions energy: -68.294 where: short stacking energy: -31.012 Base-Backbone interact. energy: -1.229 local terms energy: -35.956684 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.080 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -105.220767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.220767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.277823 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -28.189 Base-Backbone interact. energy: -0.001 local terms energy: -36.090250 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -2.465 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -101.761521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.761521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806573 (E_RNA) where: Base-Base interactions energy: -67.570 where: short stacking energy: -26.777 Base-Backbone interact. energy: 0.256 local terms energy: -34.492814 where: bonds (distance) C4'-P energy: -5.170 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.114 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -7.395 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: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -104.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.426600 (E_RNA) where: Base-Base interactions energy: -67.415 where: short stacking energy: -27.281 Base-Backbone interact. energy: -1.915 local terms energy: -35.096309 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -102.141438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.141438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.173392 (E_RNA) where: Base-Base interactions energy: -70.958 where: short stacking energy: -28.647 Base-Backbone interact. energy: -1.803 local terms energy: -29.412230 where: bonds (distance) C4'-P energy: -3.108 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.976 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -5.033 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: 68 Temperature: 1.200000 Total energy: -96.688367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.688367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.694721 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -27.316 Base-Backbone interact. energy: 0.542 local terms energy: -29.207483 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -4.267 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -92.301722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.301722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.312984 (E_RNA) where: Base-Base interactions energy: -62.700 where: short stacking energy: -26.165 Base-Backbone interact. energy: -0.419 local terms energy: -29.194767 where: bonds (distance) C4'-P energy: -5.378 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.183 flat angles P-C4'-P energy: -2.444 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.728711 (E_RNA) where: Base-Base interactions energy: -62.392 where: short stacking energy: -25.489 Base-Backbone interact. energy: -0.124 local terms energy: -24.212344 where: bonds (distance) C4'-P energy: -5.286 bonds (distance) P-C4' energy: -5.292 flat angles C4'-P-C4' energy: -3.967 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -93.400467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.400467 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -30.168 Base-Backbone interact. energy: -0.097 local terms energy: -27.749624 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -1.622 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -108.044364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.044364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.044364 (E_RNA) where: Base-Base interactions energy: -71.212 where: short stacking energy: -29.007 Base-Backbone interact. energy: -1.739 local terms energy: -35.093407 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.153 flat angles C4'-P-C4' energy: -5.992 flat angles P-C4'-P energy: -5.989 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: 2, replica: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -106.925114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.925114 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -28.867 Base-Backbone interact. energy: -1.388 local terms energy: -33.879138 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.114 flat angles P-C4'-P energy: -3.346 tors. eta vs tors. theta energy: -9.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -105.627999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.627999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.675989 (E_RNA) where: Base-Base interactions energy: -67.394 where: short stacking energy: -28.118 Base-Backbone interact. energy: -1.250 local terms energy: -37.032210 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -6.171 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: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -102.433327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.433327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435017 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -28.999 Base-Backbone interact. energy: -1.320 local terms energy: -30.353658 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -3.891 flat angles C4'-P-C4' energy: -5.088 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -7.690 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: 69 Temperature: 1.100000 Total energy: -101.431114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.431114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532737 (E_RNA) where: Base-Base interactions energy: -65.685 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.013 local terms energy: -35.835056 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -101.884598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.884598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.900297 (E_RNA) where: Base-Base interactions energy: -65.253 where: short stacking energy: -19.057 Base-Backbone interact. energy: -1.462 local terms energy: -35.185629 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.417 flat angles P-C4'-P energy: -7.027 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -97.069919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.069919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.108648 (E_RNA) where: Base-Base interactions energy: -62.100 where: short stacking energy: -23.787 Base-Backbone interact. energy: -0.862 local terms energy: -34.146857 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -6.078 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -93.353928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.353928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.359163 (E_RNA) where: Base-Base interactions energy: -61.562 where: short stacking energy: -23.226 Base-Backbone interact. energy: 0.041 local terms energy: -31.837934 where: bonds (distance) C4'-P energy: -4.313 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -90.135622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.135622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.164584 (E_RNA) where: Base-Base interactions energy: -56.607 where: short stacking energy: -19.682 Base-Backbone interact. energy: -0.085 local terms energy: -33.472200 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.039 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -1.570 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -91.746084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.746084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.747227 (E_RNA) where: Base-Base interactions energy: -56.717 where: short stacking energy: -23.751 Base-Backbone interact. energy: -0.031 local terms energy: -34.999324 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -7.651 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: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -107.885861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.898618 (E_RNA) where: Base-Base interactions energy: -67.315 where: short stacking energy: -28.375 Base-Backbone interact. energy: -1.431 local terms energy: -39.152289 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -6.967 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: 70 Temperature: 0.950000 Total energy: -110.576837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.576837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.576837 (E_RNA) where: Base-Base interactions energy: -73.198 where: short stacking energy: -27.636 Base-Backbone interact. energy: -0.165 local terms energy: -37.213513 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.381 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -9.488 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: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -106.032365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.032365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.203592 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.998 local terms energy: -35.892670 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -8.018 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: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -100.491797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.491797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.520688 (E_RNA) where: Base-Base interactions energy: -64.258 where: short stacking energy: -25.925 Base-Backbone interact. energy: -0.616 local terms energy: -35.646774 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.871 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -7.067 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -104.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.876173 (E_RNA) where: Base-Base interactions energy: -67.135 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.580 local terms energy: -37.160956 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -102.680619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.680619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.819356 (E_RNA) where: Base-Base interactions energy: -67.013 where: short stacking energy: -32.101 Base-Backbone interact. energy: -0.019 local terms energy: -35.787316 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -7.306 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -96.725876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.725876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.725876 (E_RNA) where: Base-Base interactions energy: -67.992 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.003 local terms energy: -28.730925 where: bonds (distance) C4'-P energy: -5.571 bonds (distance) P-C4' energy: -4.531 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -95.699104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.699104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.700303 (E_RNA) where: Base-Base interactions energy: -64.173 where: short stacking energy: -24.595 Base-Backbone interact. energy: -0.001 local terms energy: -31.526272 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -4.925 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -87.276908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.276908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.360968 (E_RNA) where: Base-Base interactions energy: -57.555 where: short stacking energy: -22.042 Base-Backbone interact. energy: 0.898 local terms energy: -30.704443 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -4.159 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -5.746 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -86.542437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.542437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.559242 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -18.811 Base-Backbone interact. energy: -0.014 local terms energy: -30.962894 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -5.831 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.631763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.631763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.631843 (E_RNA) where: Base-Base interactions energy: -71.221 where: short stacking energy: -31.417 Base-Backbone interact. energy: -1.365 local terms energy: -36.046109 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -7.915 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -102.835097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.835097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.835097 (E_RNA) where: Base-Base interactions energy: -65.574 where: short stacking energy: -27.918 Base-Backbone interact. energy: -0.694 local terms energy: -36.567454 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -105.961706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.961706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.961706 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -29.253 Base-Backbone interact. energy: -0.333 local terms energy: -35.282615 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.831 flat angles P-C4'-P energy: -3.053 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -103.315390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.315390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.315390 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.046 local terms energy: -34.560229 where: bonds (distance) C4'-P energy: -5.194 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -7.862 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -104.027241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.027241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.027241 (E_RNA) where: Base-Base interactions energy: -71.554 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.230 local terms energy: -32.243036 where: bonds (distance) C4'-P energy: -5.784 bonds (distance) P-C4' energy: -6.680 flat angles C4'-P-C4' energy: -7.490 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -92.086820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.086820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.086820 (E_RNA) where: Base-Base interactions energy: -64.033 where: short stacking energy: -24.699 Base-Backbone interact. energy: -0.001 local terms energy: -28.053082 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -6.754 flat angles C4'-P-C4' energy: -5.640 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -4.617 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: 7, replica: 7 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -96.623149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.623149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.623149 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -22.490 Base-Backbone interact. energy: -0.556 local terms energy: -33.490929 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -4.225 tors. eta vs tors. theta energy: -7.436 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: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -98.406644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.406644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.483978 (E_RNA) where: Base-Base interactions energy: -63.104 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.040 local terms energy: -35.340147 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -4.338 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -90.092156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.092156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.114389 (E_RNA) where: Base-Base interactions energy: -58.881 where: short stacking energy: -22.230 Base-Backbone interact. energy: -0.003 local terms energy: -31.229794 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -1.606 tors. eta vs tors. theta energy: -8.182 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -92.971474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.971474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.312136 (E_RNA) where: Base-Base interactions energy: -62.820 where: short stacking energy: -26.842 Base-Backbone interact. energy: -1.352 local terms energy: -29.140417 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -4.486 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: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -110.530942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.530942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.574660 (E_RNA) where: Base-Base interactions energy: -70.874 where: short stacking energy: -30.787 Base-Backbone interact. energy: -0.041 local terms energy: -39.659811 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -8.464 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: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -106.552357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.552357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719181 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.824 local terms energy: -35.721811 where: bonds (distance) C4'-P energy: -6.400 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -5.343 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -109.709932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709932 (E_RNA) where: Base-Base interactions energy: -73.145 where: short stacking energy: -33.104 Base-Backbone interact. energy: -1.629 local terms energy: -34.935398 where: bonds (distance) C4'-P energy: -3.267 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -107.895584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.898593 (E_RNA) where: Base-Base interactions energy: -72.995 where: short stacking energy: -31.283 Base-Backbone interact. energy: -1.011 local terms energy: -33.892794 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -6.288 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -107.785974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.875378 (E_RNA) where: Base-Base interactions energy: -70.969 where: short stacking energy: -29.698 Base-Backbone interact. energy: -0.005 local terms energy: -36.901840 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.417 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -99.359037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.359037 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.300 local terms energy: -32.816433 where: bonds (distance) C4'-P energy: -5.997 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -5.440 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -97.337926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.337926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.460082 (E_RNA) where: Base-Base interactions energy: -67.604 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.059 local terms energy: -29.797294 where: bonds (distance) C4'-P energy: -5.725 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -1.866 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -94.226600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.226600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.226600 (E_RNA) where: Base-Base interactions energy: -61.733 where: short stacking energy: -22.758 Base-Backbone interact. energy: -0.590 local terms energy: -31.903313 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -7.417 flat angles C4'-P-C4' energy: -5.843 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -95.004842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.004842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.226457 (E_RNA) where: Base-Base interactions energy: -64.637 where: short stacking energy: -26.929 Base-Backbone interact. energy: -0.510 local terms energy: -30.079302 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -5.756 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -89.806774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.806774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.806774 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -23.939 Base-Backbone interact. energy: -0.179 local terms energy: -30.160012 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -2.797 tors. eta vs tors. theta energy: -5.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -108.062766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.062766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.077647 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -28.957 Base-Backbone interact. energy: -2.074 local terms energy: -37.283222 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -108.141060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.141060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141060 (E_RNA) where: Base-Base interactions energy: -70.675 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.217 local terms energy: -37.249154 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -4.326 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: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -102.650636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.650636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.650636 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.002 local terms energy: -34.887478 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.877 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -107.300851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.300851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.300851 (E_RNA) where: Base-Base interactions energy: -73.122 where: short stacking energy: -30.371 Base-Backbone interact. energy: -0.005 local terms energy: -34.174375 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -6.398 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.120 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.083080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.149476 (E_RNA) where: Base-Base interactions energy: -67.030 where: short stacking energy: -28.226 Base-Backbone interact. energy: -1.268 local terms energy: -33.850656 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -6.936 flat angles P-C4'-P energy: -5.953 tors. eta vs tors. theta energy: -4.883 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -102.434934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.434934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.558282 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -29.432 Base-Backbone interact. energy: -0.902 local terms energy: -33.350890 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -105.893598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893632 (E_RNA) where: Base-Base interactions energy: -75.848 where: short stacking energy: -33.234 Base-Backbone interact. energy: 0.739 local terms energy: -30.784617 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -93.145073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.145073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.235677 (E_RNA) where: Base-Base interactions energy: -57.965 where: short stacking energy: -18.257 Base-Backbone interact. energy: -1.354 local terms energy: -33.916767 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -6.305 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -95.753843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.753843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816048 (E_RNA) where: Base-Base interactions energy: -66.391 where: short stacking energy: -26.712 Base-Backbone interact. energy: -1.171 local terms energy: -28.254279 where: bonds (distance) C4'-P energy: -4.471 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -4.832 flat angles P-C4'-P energy: -3.992 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -86.839219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.839219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.013785 (E_RNA) where: Base-Base interactions energy: -57.791 where: short stacking energy: -20.830 Base-Backbone interact. energy: -1.227 local terms energy: -27.995624 where: bonds (distance) C4'-P energy: -5.033 bonds (distance) P-C4' energy: -5.718 flat angles C4'-P-C4' energy: -6.920 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -111.189768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.236058 (E_RNA) where: Base-Base interactions energy: -73.027 where: short stacking energy: -32.335 Base-Backbone interact. energy: -0.022 local terms energy: -38.186804 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -103.397646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.397646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.419220 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -27.045 Base-Backbone interact. energy: -0.070 local terms energy: -36.088664 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -5.913 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -110.682171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.682171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.704903 (E_RNA) where: Base-Base interactions energy: -71.564 where: short stacking energy: -30.865 Base-Backbone interact. energy: -0.862 local terms energy: -38.279087 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -6.569 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -109.700959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.700959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.760664 (E_RNA) where: Base-Base interactions energy: -72.283 where: short stacking energy: -29.041 Base-Backbone interact. energy: -1.075 local terms energy: -36.402755 where: bonds (distance) C4'-P energy: -6.620 bonds (distance) P-C4' energy: -8.075 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -7.688 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: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -104.500723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.500723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.500723 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -28.710 Base-Backbone interact. energy: -0.003 local terms energy: -33.844789 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -5.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -97.784292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.784292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.784292 (E_RNA) where: Base-Base interactions energy: -65.763 where: short stacking energy: -28.768 Base-Backbone interact. energy: -0.006 local terms energy: -32.014835 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -97.112680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.112680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.176307 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -32.132 Base-Backbone interact. energy: -0.000 local terms energy: -28.567228 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.209 flat angles C4'-P-C4' energy: -5.417 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -5.157 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -93.890319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.890319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.949313 (E_RNA) where: Base-Base interactions energy: -57.684 where: short stacking energy: -21.208 Base-Backbone interact. energy: -1.096 local terms energy: -35.168982 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.481 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -93.599604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.599604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.602098 (E_RNA) where: Base-Base interactions energy: -64.928 where: short stacking energy: -24.213 Base-Backbone interact. energy: -0.008 local terms energy: -28.666065 where: bonds (distance) C4'-P energy: -1.837 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -4.383 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -86.984007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.984007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.027636 (E_RNA) where: Base-Base interactions energy: -58.491 where: short stacking energy: -21.097 Base-Backbone interact. energy: -0.305 local terms energy: -28.231702 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -5.269 flat angles P-C4'-P energy: -1.899 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -106.644996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.644996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.667236 (E_RNA) where: Base-Base interactions energy: -72.356 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.007 local terms energy: -34.303986 where: bonds (distance) C4'-P energy: -7.629 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -8.436 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -109.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.081822 (E_RNA) where: Base-Base interactions energy: -70.422 where: short stacking energy: -29.778 Base-Backbone interact. energy: -1.498 local terms energy: -37.161286 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.730 flat angles P-C4'-P energy: -4.661 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -100.344672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.344672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.361939 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -25.940 Base-Backbone interact. energy: -0.028 local terms energy: -36.288115 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.860 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -6.422 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -102.915428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.915428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.915428 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -28.714 Base-Backbone interact. energy: -0.358 local terms energy: -34.757826 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -7.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -100.115361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.115361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.242543 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -25.776 Base-Backbone interact. energy: -0.412 local terms energy: -34.742541 where: bonds (distance) C4'-P energy: -6.281 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.272 flat angles P-C4'-P energy: -3.518 tors. eta vs tors. theta energy: -8.063 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: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -99.931241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.037892 (E_RNA) where: Base-Base interactions energy: -65.664 where: short stacking energy: -30.817 Base-Backbone interact. energy: -0.000 local terms energy: -34.373743 where: bonds (distance) C4'-P energy: -5.456 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -6.091 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: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -101.370791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.370791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.398422 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.477 local terms energy: -33.566863 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -7.500 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -102.673735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.673735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.715001 (E_RNA) where: Base-Base interactions energy: -66.661 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.962 local terms energy: -35.091882 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.026 flat angles P-C4'-P energy: -5.459 tors. eta vs tors. theta energy: -7.370 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: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -100.256236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.256236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.275562 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.001 local terms energy: -31.878721 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -2.042 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -8.900 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.171637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.171637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.442402 (E_RNA) where: Base-Base interactions energy: -59.160 where: short stacking energy: -23.713 Base-Backbone interact. energy: -0.077 local terms energy: -27.206123 where: bonds (distance) C4'-P energy: -3.854 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -2.653 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -110.560327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.560327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.565081 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -28.513 Base-Backbone interact. energy: -1.879 local terms energy: -36.838362 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.536 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: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -106.572484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.572484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633320 (E_RNA) where: Base-Base interactions energy: -68.371 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.006 local terms energy: -38.256056 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -7.867 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -111.047046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.047046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.106987 (E_RNA) where: Base-Base interactions energy: -72.640 where: short stacking energy: -30.820 Base-Backbone interact. energy: -1.607 local terms energy: -36.860728 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.858 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -7.356 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: 76 Temperature: 1.050000 Total energy: -103.979165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.979165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.045540 (E_RNA) where: Base-Base interactions energy: -66.999 where: short stacking energy: -29.008 Base-Backbone interact. energy: -0.002 local terms energy: -37.043589 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -6.220 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -100.428232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.428232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.455714 (E_RNA) where: Base-Base interactions energy: -65.524 where: short stacking energy: -29.206 Base-Backbone interact. energy: -0.000 local terms energy: -34.931933 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -6.802 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -7.074 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -97.020781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.345988 (E_RNA) where: Base-Base interactions energy: -62.566 where: short stacking energy: -25.491 Base-Backbone interact. energy: -0.503 local terms energy: -34.276953 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -4.620 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -8.180 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: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -96.873617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.873617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.908978 (E_RNA) where: Base-Base interactions energy: -62.080 where: short stacking energy: -23.083 Base-Backbone interact. energy: -0.814 local terms energy: -34.014934 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -95.604687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.604687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.824295 (E_RNA) where: Base-Base interactions energy: -62.006 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.629 local terms energy: -33.190064 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -6.821 flat angles C4'-P-C4' energy: -8.842 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -93.158121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.158121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.175296 (E_RNA) where: Base-Base interactions energy: -60.388 where: short stacking energy: -24.896 Base-Backbone interact. energy: -0.215 local terms energy: -32.572223 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -6.650 flat angles P-C4'-P energy: -4.469 tors. eta vs tors. theta energy: -6.736 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -88.802693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.802693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.809590 (E_RNA) where: Base-Base interactions energy: -58.812 where: short stacking energy: -23.063 Base-Backbone interact. energy: -0.001 local terms energy: -29.996975 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -4.192 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -7.306 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: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -108.108030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.108030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.108030 (E_RNA) where: Base-Base interactions energy: -68.704 where: short stacking energy: -27.160 Base-Backbone interact. energy: -1.921 local terms energy: -37.483881 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -6.730 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: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -106.385327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.385327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.385327 (E_RNA) where: Base-Base interactions energy: -69.083 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.007 local terms energy: -37.295404 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.927 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -7.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -106.435051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.435051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461909 (E_RNA) where: Base-Base interactions energy: -69.320 where: short stacking energy: -29.858 Base-Backbone interact. energy: -0.469 local terms energy: -36.672669 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -3.948 tors. eta vs tors. theta energy: -8.701 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: 77 Temperature: 1.050000 Total energy: -104.203598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.203598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323714 (E_RNA) where: Base-Base interactions energy: -67.553 where: short stacking energy: -27.559 Base-Backbone interact. energy: -0.031 local terms energy: -36.738781 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -102.490997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.490997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.529793 (E_RNA) where: Base-Base interactions energy: -69.984 where: short stacking energy: -26.405 Base-Backbone interact. energy: -0.712 local terms energy: -31.834577 where: bonds (distance) C4'-P energy: -4.743 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.341 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -7.375 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: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -97.624091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.624091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693889 (E_RNA) where: Base-Base interactions energy: -61.207 where: short stacking energy: -23.142 Base-Backbone interact. energy: -0.284 local terms energy: -36.202796 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -106.020470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.020470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.059610 (E_RNA) where: Base-Base interactions energy: -68.044 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.026 local terms energy: -37.990401 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -9.057 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: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -95.584393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.787899 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -19.338 Base-Backbone interact. energy: -0.025 local terms energy: -33.297917 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -95.985708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.985708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.985708 (E_RNA) where: Base-Base interactions energy: -66.412 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.000 local terms energy: -29.573881 where: bonds (distance) C4'-P energy: -4.819 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -4.700 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -86.622123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.622123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.642700 (E_RNA) where: Base-Base interactions energy: -57.215 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.005 local terms energy: -29.423322 where: bonds (distance) C4'-P energy: -5.316 bonds (distance) P-C4' energy: -7.184 flat angles C4'-P-C4' energy: -3.365 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -106.246408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.246408 (E_RNA) where: Base-Base interactions energy: -70.615 where: short stacking energy: -29.326 Base-Backbone interact. energy: -0.848 local terms energy: -34.782960 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -2.134 tors. eta vs tors. theta energy: -8.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -106.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.864178 (E_RNA) where: Base-Base interactions energy: -68.676 where: short stacking energy: -27.270 Base-Backbone interact. energy: -0.046 local terms energy: -38.142796 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -7.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -102.489370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.504243 (E_RNA) where: Base-Base interactions energy: -67.417 where: short stacking energy: -27.837 Base-Backbone interact. energy: -0.001 local terms energy: -35.086266 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.485 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -108.047498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047498 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -27.389 Base-Backbone interact. energy: -0.001 local terms energy: -39.039757 where: bonds (distance) C4'-P energy: -6.728 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -8.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -97.859024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.859024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.914784 (E_RNA) where: Base-Base interactions energy: -69.712 where: short stacking energy: -27.306 Base-Backbone interact. energy: 0.996 local terms energy: -29.198600 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -2.392 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -92.286329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.331521 (E_RNA) where: Base-Base interactions energy: -61.782 where: short stacking energy: -22.826 Base-Backbone interact. energy: -0.001 local terms energy: -30.548160 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -5.810 flat angles C4'-P-C4' energy: -6.676 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -4.600 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -98.616720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.616720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.691970 (E_RNA) where: Base-Base interactions energy: -63.742 where: short stacking energy: -24.463 Base-Backbone interact. energy: -0.713 local terms energy: -34.237061 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -5.786 tors. eta vs tors. theta energy: -3.750 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -96.389727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.389727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493438 (E_RNA) where: Base-Base interactions energy: -64.747 where: short stacking energy: -26.143 Base-Backbone interact. energy: -0.199 local terms energy: -31.547327 where: bonds (distance) C4'-P energy: -4.523 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -7.873 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -6.309 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: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -92.893377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.893377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.946300 (E_RNA) where: Base-Base interactions energy: -58.238 where: short stacking energy: -22.595 Base-Backbone interact. energy: -0.012 local terms energy: -34.696522 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -7.785 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: 78 Temperature: 1.350000 Total energy: -93.284156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.284156 (E_RNA) where: Base-Base interactions energy: -59.308 where: short stacking energy: -22.748 Base-Backbone interact. energy: 0.176 local terms energy: -34.151513 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.620 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -4.828 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: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -108.438380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.438380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.448812 (E_RNA) where: Base-Base interactions energy: -70.209 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.957 local terms energy: -37.283419 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -6.865 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -107.816229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.816229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.861955 (E_RNA) where: Base-Base interactions energy: -73.507 where: short stacking energy: -30.460 Base-Backbone interact. energy: -0.486 local terms energy: -33.868938 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -4.690 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -105.465086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.465086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.465086 (E_RNA) where: Base-Base interactions energy: -69.901 where: short stacking energy: -30.010 Base-Backbone interact. energy: -1.395 local terms energy: -34.168996 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.319 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -6.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -104.730483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730483 (E_RNA) where: Base-Base interactions energy: -69.496 where: short stacking energy: -27.071 Base-Backbone interact. energy: 0.219 local terms energy: -35.453469 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -4.261 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -107.795177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.795177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.795177 (E_RNA) where: Base-Base interactions energy: -67.371 where: short stacking energy: -24.500 Base-Backbone interact. energy: -1.582 local terms energy: -38.841248 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -4.984 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -100.251217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.251217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.280671 (E_RNA) where: Base-Base interactions energy: -65.814 where: short stacking energy: -26.991 Base-Backbone interact. energy: -0.015 local terms energy: -34.451307 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -98.556522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.556522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.574177 (E_RNA) where: Base-Base interactions energy: -66.628 where: short stacking energy: -25.373 Base-Backbone interact. energy: -0.000 local terms energy: -31.945834 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -7.606 flat angles C4'-P-C4' energy: -6.300 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -7.494 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: 79 Temperature: 1.250000 Total energy: -100.524421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.524421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529992 (E_RNA) where: Base-Base interactions energy: -69.135 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.608 local terms energy: -30.786880 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -2.308 tors. eta vs tors. theta energy: -9.064 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: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -86.106062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.106062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.186659 (E_RNA) where: Base-Base interactions energy: -59.832 where: short stacking energy: -22.499 Base-Backbone interact. energy: -0.275 local terms energy: -26.078967 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -3.477 tors. eta vs tors. theta energy: -4.094 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -82.542584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.542584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.575627 (E_RNA) where: Base-Base interactions energy: -58.135 where: short stacking energy: -22.659 Base-Backbone interact. energy: -0.000 local terms energy: -24.440209 where: bonds (distance) C4'-P energy: -4.462 bonds (distance) P-C4' energy: -6.889 flat angles C4'-P-C4' energy: -5.056 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -107.417016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.417016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.417016 (E_RNA) where: Base-Base interactions energy: -68.165 where: short stacking energy: -27.402 Base-Backbone interact. energy: -1.167 local terms energy: -38.085043 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -6.677 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -109.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.854488 (E_RNA) where: Base-Base interactions energy: -71.136 where: short stacking energy: -28.337 Base-Backbone interact. energy: -1.752 local terms energy: -36.966651 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -6.347 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -7.467 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -106.877522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.877522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.924063 (E_RNA) where: Base-Base interactions energy: -71.038 where: short stacking energy: -32.093 Base-Backbone interact. energy: -0.203 local terms energy: -35.682296 where: bonds (distance) C4'-P energy: -4.540 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -102.885732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.885732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.885732 (E_RNA) where: Base-Base interactions energy: -70.455 where: short stacking energy: -30.124 Base-Backbone interact. energy: -0.001 local terms energy: -32.429531 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -6.475 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -7.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -100.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.853256 (E_RNA) where: Base-Base interactions energy: -62.959 where: short stacking energy: -25.145 Base-Backbone interact. energy: -0.279 local terms energy: -37.614913 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.176 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -96.800509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.889285 (E_RNA) where: Base-Base interactions energy: -63.573 where: short stacking energy: -27.400 Base-Backbone interact. energy: -0.018 local terms energy: -33.298774 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -4.778 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -93.642367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.642367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821817 (E_RNA) where: Base-Base interactions energy: -64.780 where: short stacking energy: -24.873 Base-Backbone interact. energy: 1.558 local terms energy: -30.599814 where: bonds (distance) C4'-P energy: -4.728 bonds (distance) P-C4' energy: -4.885 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -89.963334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.963334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.981080 (E_RNA) where: Base-Base interactions energy: -61.437 where: short stacking energy: -20.514 Base-Backbone interact. energy: 0.287 local terms energy: -28.831342 where: bonds (distance) C4'-P energy: -5.203 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -96.858634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.858634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.858634 (E_RNA) where: Base-Base interactions energy: -67.757 where: short stacking energy: -26.597 Base-Backbone interact. energy: -0.092 local terms energy: -29.009213 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -3.042 flat angles C4'-P-C4' energy: -4.641 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_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: 80 Temperature: 1.350000 Total energy: -89.240159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.240159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.240159 (E_RNA) where: Base-Base interactions energy: -59.180 where: short stacking energy: -24.454 Base-Backbone interact. energy: 0.245 local terms energy: -30.305543 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -4.726 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -115.387824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.387824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.400366 (E_RNA) where: Base-Base interactions energy: -74.139 where: short stacking energy: -32.072 Base-Backbone interact. energy: -1.758 local terms energy: -39.503234 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -9.844 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -103.255785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.365663 (E_RNA) where: Base-Base interactions energy: -67.096 where: short stacking energy: -27.039 Base-Backbone interact. energy: -0.399 local terms energy: -35.870660 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -106.659557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.659557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.659557 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -26.736 Base-Backbone interact. energy: -1.998 local terms energy: -35.743184 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -4.689 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -103.689209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.689209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.729838 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -32.268 Base-Backbone interact. energy: -1.353 local terms energy: -30.978867 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -4.303 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -99.175123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.175123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.213691 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -29.874 Base-Backbone interact. energy: 0.587 local terms energy: -30.406431 where: bonds (distance) C4'-P energy: -0.571 bonds (distance) P-C4' energy: -8.101 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -99.066165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.066165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.066165 (E_RNA) where: Base-Base interactions energy: -68.117 where: short stacking energy: -25.764 Base-Backbone interact. energy: -1.229 local terms energy: -29.720052 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -4.073 flat angles C4'-P-C4' energy: -4.948 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -93.197496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.312744 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -25.975 Base-Backbone interact. energy: -0.773 local terms energy: -33.168623 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -5.659 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -104.917799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.917799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.931035 (E_RNA) where: Base-Base interactions energy: -69.284 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.162 local terms energy: -35.484761 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -5.419 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -7.573 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -92.195116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.195116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.334462 (E_RNA) where: Base-Base interactions energy: -58.324 where: short stacking energy: -24.232 Base-Backbone interact. energy: -0.008 local terms energy: -34.002157 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.672 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -97.305695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.514357 (E_RNA) where: Base-Base interactions energy: -65.813 where: short stacking energy: -27.394 Base-Backbone interact. energy: 0.813 local terms energy: -32.514214 where: bonds (distance) C4'-P energy: -4.207 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.985 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -7.879 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -111.504721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.504721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.504721 (E_RNA) where: Base-Base interactions energy: -72.394 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.356 local terms energy: -38.754971 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -100.372149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.372149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437349 (E_RNA) where: Base-Base interactions energy: -66.222 where: short stacking energy: -25.471 Base-Backbone interact. energy: -0.945 local terms energy: -33.270093 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -104.968946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.968946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.146018 (E_RNA) where: Base-Base interactions energy: -69.046 where: short stacking energy: -28.284 Base-Backbone interact. energy: -0.465 local terms energy: -35.635054 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.345 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -108.794747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.794747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.794747 (E_RNA) where: Base-Base interactions energy: -70.032 where: short stacking energy: -25.665 Base-Backbone interact. energy: -0.011 local terms energy: -38.751345 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -5.644 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -102.995312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.995312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.114032 (E_RNA) where: Base-Base interactions energy: -65.779 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.011 local terms energy: -37.324274 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -6.784 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: 6, replica: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -104.255252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.255252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.609708 (E_RNA) where: Base-Base interactions energy: -65.080 where: short stacking energy: -25.751 Base-Backbone interact. energy: -0.008 local terms energy: -39.521617 where: bonds (distance) C4'-P energy: -7.415 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -8.128 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -93.086894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.086894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275662 (E_RNA) where: Base-Base interactions energy: -63.566 where: short stacking energy: -22.209 Base-Backbone interact. energy: -0.044 local terms energy: -29.665949 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -4.474 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -4.052 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -95.298374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.471828 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -27.825 Base-Backbone interact. energy: -1.343 local terms energy: -29.081209 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -5.793 flat angles P-C4'-P energy: -2.770 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.647528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.647528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.703051 (E_RNA) where: Base-Base interactions energy: -66.247 where: short stacking energy: -26.442 Base-Backbone interact. energy: -0.009 local terms energy: -31.446701 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -5.287 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -93.200840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.200840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350585 (E_RNA) where: Base-Base interactions energy: -64.553 where: short stacking energy: -23.487 Base-Backbone interact. energy: -0.842 local terms energy: -27.955559 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -4.591 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -4.239 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -106.618333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618333 (E_RNA) where: Base-Base interactions energy: -70.633 where: short stacking energy: -28.298 Base-Backbone interact. energy: -0.036 local terms energy: -35.948626 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.337 flat angles P-C4'-P energy: -3.690 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -106.950120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.950120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.957078 (E_RNA) where: Base-Base interactions energy: -68.674 where: short stacking energy: -28.754 Base-Backbone interact. energy: -0.618 local terms energy: -37.664345 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -8.735 flat angles P-C4'-P energy: -4.665 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -104.596392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.596392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.645946 (E_RNA) where: Base-Base interactions energy: -67.542 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.289 local terms energy: -36.815355 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.581 flat angles P-C4'-P energy: -2.018 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -98.725809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.725809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.763603 (E_RNA) where: Base-Base interactions energy: -64.690 where: short stacking energy: -26.173 Base-Backbone interact. energy: -1.439 local terms energy: -32.634528 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -5.900 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -105.066213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.066213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.128262 (E_RNA) where: Base-Base interactions energy: -69.202 where: short stacking energy: -27.300 Base-Backbone interact. energy: -0.001 local terms energy: -35.925478 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.383 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -2.774 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -99.492052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.492052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.492052 (E_RNA) where: Base-Base interactions energy: -68.729 where: short stacking energy: -24.750 Base-Backbone interact. energy: -0.003 local terms energy: -30.759650 where: bonds (distance) C4'-P energy: -5.584 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -6.250 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -7.108 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -94.728703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.728703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.769257 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -21.177 Base-Backbone interact. energy: 0.386 local terms energy: -30.519393 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -4.631 flat angles P-C4'-P energy: -5.749 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -94.053088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.053088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.148690 (E_RNA) where: Base-Base interactions energy: -61.915 where: short stacking energy: -26.135 Base-Backbone interact. energy: -0.289 local terms energy: -31.944553 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -6.884 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: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -90.656575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.656575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.749435 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.366 local terms energy: -29.692814 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.378 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -88.831221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.831221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.922471 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -26.534 Base-Backbone interact. energy: -0.574 local terms energy: -28.251756 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -4.511 flat angles P-C4'-P energy: -4.460 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -109.961844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.961844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.998347 (E_RNA) where: Base-Base interactions energy: -70.749 where: short stacking energy: -33.269 Base-Backbone interact. energy: -0.118 local terms energy: -39.131744 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -108.330065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.330065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.335639 (E_RNA) where: Base-Base interactions energy: -73.029 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.780 local terms energy: -34.526270 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -6.943 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: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -105.105755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.105755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.120785 (E_RNA) where: Base-Base interactions energy: -68.439 where: short stacking energy: -31.166 Base-Backbone interact. energy: -1.223 local terms energy: -35.459222 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.486 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -102.806334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.806334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.835397 (E_RNA) where: Base-Base interactions energy: -67.810 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.089 local terms energy: -34.936761 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -7.361 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -105.287638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287638 (E_RNA) where: Base-Base interactions energy: -72.809 where: short stacking energy: -32.446 Base-Backbone interact. energy: -0.584 local terms energy: -31.895075 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -3.509 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: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -103.682019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.682019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.682019 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.505 local terms energy: -32.854733 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -6.527 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -93.178378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.178378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.311227 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.121 local terms energy: -36.053127 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -6.272 tors. eta vs tors. theta energy: -4.978 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -101.174298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.174298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.183033 (E_RNA) where: Base-Base interactions energy: -66.542 where: short stacking energy: -29.185 Base-Backbone interact. energy: -0.014 local terms energy: -34.627475 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -6.915 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -6.383 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: 84 Temperature: 1.300000 Total energy: -54.091522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.943548 (E_RNA) where: Base-Base interactions energy: -27.218 where: short stacking energy: -18.931 Base-Backbone interact. energy: -0.621 local terms energy: -32.104938 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 5.852 (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: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -89.577863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.577863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.651960 (E_RNA) where: Base-Base interactions energy: -62.698 where: short stacking energy: -27.221 Base-Backbone interact. energy: -0.657 local terms energy: -26.297579 where: bonds (distance) C4'-P energy: -1.891 bonds (distance) P-C4' energy: -3.851 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -110.547110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.547110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548060 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.063 local terms energy: -36.953359 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -108.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.269969 (E_RNA) where: Base-Base interactions energy: -68.636 where: short stacking energy: -31.437 Base-Backbone interact. energy: -1.375 local terms energy: -38.258891 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -103.378608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.378608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378608 (E_RNA) where: Base-Base interactions energy: -68.012 where: short stacking energy: -23.063 Base-Backbone interact. energy: -0.542 local terms energy: -34.824877 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -3.844 tors. eta vs tors. theta energy: -8.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -105.476960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.476960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.476960 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -27.181 Base-Backbone interact. energy: -1.316 local terms energy: -34.327707 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -5.110 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -102.133523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.133523 (E_RNA) where: Base-Base interactions energy: -65.893 where: short stacking energy: -32.521 Base-Backbone interact. energy: -0.091 local terms energy: -36.149672 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -103.154517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.154517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.198761 (E_RNA) where: Base-Base interactions energy: -68.584 where: short stacking energy: -28.223 Base-Backbone interact. energy: -1.707 local terms energy: -32.907653 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -3.081 tors. eta vs tors. theta energy: -5.955 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -96.256988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.256988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.274796 (E_RNA) where: Base-Base interactions energy: -63.324 where: short stacking energy: -22.359 Base-Backbone interact. energy: -1.986 local terms energy: -30.965162 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -6.853 flat angles P-C4'-P energy: -4.612 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -94.572714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574593 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -24.954 Base-Backbone interact. energy: -0.653 local terms energy: -29.040265 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -8.973 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -4.515 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -89.690158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.690158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.709411 (E_RNA) where: Base-Base interactions energy: -58.630 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.003 local terms energy: -31.076918 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -6.550 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -6.381 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: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -93.880620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.880620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.069962 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -24.383 Base-Backbone interact. energy: -0.496 local terms energy: -32.037573 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -3.805 tors. eta vs tors. theta energy: -6.771 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: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -109.268013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.268013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.268013 (E_RNA) where: Base-Base interactions energy: -70.077 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.330 local terms energy: -38.861446 where: bonds (distance) C4'-P energy: -7.407 bonds (distance) P-C4' energy: -7.245 flat angles C4'-P-C4' energy: -8.916 flat angles P-C4'-P energy: -6.312 tors. eta vs tors. theta energy: -8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.137912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.137912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.157152 (E_RNA) where: Base-Base interactions energy: -71.627 where: short stacking energy: -30.951 Base-Backbone interact. energy: -0.230 local terms energy: -35.300522 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -3.270 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -103.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.521711 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.000 local terms energy: -34.712646 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -107.033240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035029 (E_RNA) where: Base-Base interactions energy: -69.197 where: short stacking energy: -26.647 Base-Backbone interact. energy: -1.014 local terms energy: -36.823697 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.454 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -6.674 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: 86 Temperature: 1.100000 Total energy: -99.517595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.517595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.517595 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.000 local terms energy: -30.688099 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: -4.711 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: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -100.831321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831321 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -25.643 Base-Backbone interact. energy: -1.389 local terms energy: -34.927165 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -5.718 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -99.648668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.648668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.648932 (E_RNA) where: Base-Base interactions energy: -64.654 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.084 local terms energy: -34.910773 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -96.129867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.129867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.130110 (E_RNA) where: Base-Base interactions energy: -67.524 where: short stacking energy: -28.423 Base-Backbone interact. energy: -0.025 local terms energy: -28.581240 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -6.751 flat angles C4'-P-C4' energy: -6.985 flat angles P-C4'-P energy: -3.404 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -93.950241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.950241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.989057 (E_RNA) where: Base-Base interactions energy: -61.607 where: short stacking energy: -21.469 Base-Backbone interact. energy: -0.023 local terms energy: -32.358905 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -91.019258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.019258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.026857 (E_RNA) where: Base-Base interactions energy: -62.426 where: short stacking energy: -21.705 Base-Backbone interact. energy: -0.173 local terms energy: -28.427683 where: bonds (distance) C4'-P energy: -4.442 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -109.179963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.179963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.205468 (E_RNA) where: Base-Base interactions energy: -72.390 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.515 local terms energy: -36.300904 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.190 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -5.450 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -106.884461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.884461 (E_RNA) where: Base-Base interactions energy: -68.807 where: short stacking energy: -29.095 Base-Backbone interact. energy: -0.147 local terms energy: -37.930946 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -3.346 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: 3, replica: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -97.522543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.522543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.522543 (E_RNA) where: Base-Base interactions energy: -64.260 where: short stacking energy: -24.834 Base-Backbone interact. energy: -0.015 local terms energy: -33.247575 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -6.351 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -104.532243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.542867 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.596 local terms energy: -34.387633 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -108.238301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.238301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.284750 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -31.375 Base-Backbone interact. energy: -1.208 local terms energy: -35.819667 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -6.916 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: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -100.615416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.615416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.616190 (E_RNA) where: Base-Base interactions energy: -66.290 where: short stacking energy: -23.940 Base-Backbone interact. energy: -1.589 local terms energy: -32.737394 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -4.251 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -97.917376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.917376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.040368 (E_RNA) where: Base-Base interactions energy: -63.024 where: short stacking energy: -28.379 Base-Backbone interact. energy: -0.051 local terms energy: -34.966137 where: bonds (distance) C4'-P energy: -7.248 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.438 flat angles P-C4'-P energy: -3.680 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -91.535733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.535733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.034087 (E_RNA) where: Base-Base interactions energy: -58.127 where: short stacking energy: -27.653 Base-Backbone interact. energy: -0.015 local terms energy: -33.892330 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -1.281 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -86.223507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.223507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.229550 (E_RNA) where: Base-Base interactions energy: -59.799 where: short stacking energy: -22.223 Base-Backbone interact. energy: -0.231 local terms energy: -26.200373 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -5.651 flat angles P-C4'-P energy: -3.172 tors. eta vs tors. theta energy: -2.386 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -91.646905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.646905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.717602 (E_RNA) where: Base-Base interactions energy: -60.995 where: short stacking energy: -25.264 Base-Backbone interact. energy: -0.673 local terms energy: -30.049367 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -4.884 flat angles P-C4'-P energy: -3.323 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -109.303113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.303113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.314220 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -30.358 Base-Backbone interact. energy: -0.280 local terms energy: -38.554855 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -105.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.852315 (E_RNA) where: Base-Base interactions energy: -72.007 where: short stacking energy: -31.723 Base-Backbone interact. energy: -0.000 local terms energy: -33.845087 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -4.508 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: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -104.369537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466898 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -25.607 Base-Backbone interact. energy: -0.029 local terms energy: -34.172727 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -2.814 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -99.078910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.078910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.078910 (E_RNA) where: Base-Base interactions energy: -67.851 where: short stacking energy: -28.633 Base-Backbone interact. energy: -0.015 local terms energy: -31.212408 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -6.822 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -3.472 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -102.258260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.258260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.258260 (E_RNA) where: Base-Base interactions energy: -68.170 where: short stacking energy: -25.229 Base-Backbone interact. energy: -1.042 local terms energy: -33.046269 where: bonds (distance) C4'-P energy: -5.912 bonds (distance) P-C4' energy: -7.616 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -96.833069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833069 (E_RNA) where: Base-Base interactions energy: -64.583 where: short stacking energy: -25.546 Base-Backbone interact. energy: -0.471 local terms energy: -31.778876 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -4.613 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -96.663326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.663326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.797212 (E_RNA) where: Base-Base interactions energy: -66.951 where: short stacking energy: -23.599 Base-Backbone interact. energy: -0.131 local terms energy: -29.715792 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -96.552308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.552308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.618776 (E_RNA) where: Base-Base interactions energy: -65.293 where: short stacking energy: -25.989 Base-Backbone interact. energy: -0.033 local terms energy: -31.292595 where: bonds (distance) C4'-P energy: -5.687 bonds (distance) P-C4' energy: -6.855 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.089962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.089962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.255187 (E_RNA) where: Base-Base interactions energy: -61.269 where: short stacking energy: -25.879 Base-Backbone interact. energy: -0.641 local terms energy: -30.344920 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -5.321 flat angles C4'-P-C4' energy: -4.894 flat angles P-C4'-P energy: -3.290 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -92.211803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.211803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.227199 (E_RNA) where: Base-Base interactions energy: -64.132 where: short stacking energy: -22.083 Base-Backbone interact. energy: -0.249 local terms energy: -27.846114 where: bonds (distance) C4'-P energy: -2.383 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.307 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -106.781923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.781923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.781923 (E_RNA) where: Base-Base interactions energy: -70.355 where: short stacking energy: -28.581 Base-Backbone interact. energy: -0.001 local terms energy: -36.425108 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.091 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -107.979849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.979849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.084237 (E_RNA) where: Base-Base interactions energy: -71.376 where: short stacking energy: -29.335 Base-Backbone interact. energy: -1.548 local terms energy: -35.160366 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.424 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -106.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.939358 (E_RNA) where: Base-Base interactions energy: -71.768 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.717 local terms energy: -34.454354 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -102.153619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.153619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.224821 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.299 local terms energy: -32.547014 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -7.276 flat angles C4'-P-C4' energy: -5.433 flat angles P-C4'-P energy: -4.724 tors. eta vs tors. theta energy: -8.511 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -102.030847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.030847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.037390 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -30.100 Base-Backbone interact. energy: -0.001 local terms energy: -35.095544 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -99.549670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.549670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.565309 (E_RNA) where: Base-Base interactions energy: -66.517 where: short stacking energy: -29.960 Base-Backbone interact. energy: -0.000 local terms energy: -33.048133 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -4.230 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -7.296 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: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -96.133936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.133936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.133936 (E_RNA) where: Base-Base interactions energy: -61.405 where: short stacking energy: -24.764 Base-Backbone interact. energy: -0.006 local terms energy: -34.722299 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -97.400726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400726 (E_RNA) where: Base-Base interactions energy: -63.270 where: short stacking energy: -24.920 Base-Backbone interact. energy: -0.767 local terms energy: -33.364081 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -8.534 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -94.132170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.132170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.174349 (E_RNA) where: Base-Base interactions energy: -62.999 where: short stacking energy: -25.069 Base-Backbone interact. energy: -0.608 local terms energy: -30.567681 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -5.530 flat angles C4'-P-C4' energy: -8.458 flat angles P-C4'-P energy: -5.275 tors. eta vs tors. theta energy: -4.942 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -91.405637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.405637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.558315 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -21.640 Base-Backbone interact. energy: -0.072 local terms energy: -33.212649 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -5.197 tors. eta vs tors. theta energy: -4.189 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: 90 Temperature: 0.900000 Total energy: -105.601177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.601177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.601177 (E_RNA) where: Base-Base interactions energy: -73.570 where: short stacking energy: -28.264 Base-Backbone interact. energy: -0.709 local terms energy: -31.322725 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -4.572 flat angles C4'-P-C4' energy: -8.297 flat angles P-C4'-P energy: -5.238 tors. eta vs tors. theta energy: -6.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -106.639456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.640627 (E_RNA) where: Base-Base interactions energy: -68.572 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.333 local terms energy: -37.736474 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.789 flat angles P-C4'-P energy: -4.382 tors. eta vs tors. theta energy: -9.532 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -103.852532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.852532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.030858 (E_RNA) where: Base-Base interactions energy: -69.823 where: short stacking energy: -31.158 Base-Backbone interact. energy: -0.910 local terms energy: -33.297420 where: bonds (distance) C4'-P energy: -7.282 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -4.244 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -100.298413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.298413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.354101 (E_RNA) where: Base-Base interactions energy: -69.825 where: short stacking energy: -28.024 Base-Backbone interact. energy: -2.028 local terms energy: -28.501056 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -5.364 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -100.334446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.334446 (E_RNA) where: Base-Base interactions energy: -67.848 where: short stacking energy: -30.936 Base-Backbone interact. energy: -0.041 local terms energy: -32.445498 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -3.943 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -95.658779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.658779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.687676 (E_RNA) where: Base-Base interactions energy: -59.326 where: short stacking energy: -25.148 Base-Backbone interact. energy: -0.472 local terms energy: -35.888920 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.055 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -7.773 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: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -97.152835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.152835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.350693 (E_RNA) where: Base-Base interactions energy: -67.055 where: short stacking energy: -26.699 Base-Backbone interact. energy: -0.032 local terms energy: -30.263545 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -2.107 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -94.280163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.280163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.293398 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -20.546 Base-Backbone interact. energy: -0.034 local terms energy: -32.145468 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.866 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -3.683 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -89.597905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.599358 (E_RNA) where: Base-Base interactions energy: -56.277 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.789 local terms energy: -32.532804 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -85.766043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.952418 (E_RNA) where: Base-Base interactions energy: -58.033 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.031 local terms energy: -27.888920 where: bonds (distance) C4'-P energy: -4.818 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -5.049 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -107.963245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.963245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.963245 (E_RNA) where: Base-Base interactions energy: -72.070 where: short stacking energy: -26.735 Base-Backbone interact. energy: -0.841 local terms energy: -35.052570 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -112.117767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.117767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.128057 (E_RNA) where: Base-Base interactions energy: -75.327 where: short stacking energy: -31.015 Base-Backbone interact. energy: -0.671 local terms energy: -36.130724 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.974 flat angles P-C4'-P energy: -3.197 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -110.097294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.097294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.097294 (E_RNA) where: Base-Base interactions energy: -72.362 where: short stacking energy: -30.652 Base-Backbone interact. energy: -2.052 local terms energy: -35.683413 where: bonds (distance) C4'-P energy: -5.824 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -103.543429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.543429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543763 (E_RNA) where: Base-Base interactions energy: -71.159 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.002 local terms energy: -32.382589 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -95.676402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.676402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.676402 (E_RNA) where: Base-Base interactions energy: -63.910 where: short stacking energy: -24.280 Base-Backbone interact. energy: -0.357 local terms energy: -31.409069 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -6.567 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -96.464910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.464910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.482213 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -26.395 Base-Backbone interact. energy: -0.000 local terms energy: -27.786195 where: bonds (distance) C4'-P energy: -5.136 bonds (distance) P-C4' energy: -3.558 flat angles C4'-P-C4' energy: -5.825 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.452 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: 91 Temperature: 1.200000 Total energy: -100.199289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.199289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230042 (E_RNA) where: Base-Base interactions energy: -68.871 where: short stacking energy: -28.680 Base-Backbone interact. energy: -1.306 local terms energy: -30.052527 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -2.873 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -7.198 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: 91 Temperature: 1.250000 Total energy: -96.400343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.400343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.444418 (E_RNA) where: Base-Base interactions energy: -62.658 where: short stacking energy: -20.191 Base-Backbone interact. energy: -0.000 local terms energy: -33.786471 where: bonds (distance) C4'-P energy: -7.406 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -88.941928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.941928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.955618 (E_RNA) where: Base-Base interactions energy: -57.281 where: short stacking energy: -21.209 Base-Backbone interact. energy: 0.498 local terms energy: -32.172430 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -87.100879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.100879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.136171 (E_RNA) where: Base-Base interactions energy: -59.417 where: short stacking energy: -20.616 Base-Backbone interact. energy: -0.243 local terms energy: -27.476784 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -4.935 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -109.154776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154776 (E_RNA) where: Base-Base interactions energy: -76.238 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.719 local terms energy: -32.197545 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: -6.427 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: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -104.838327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.838327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.838327 (E_RNA) where: Base-Base interactions energy: -68.979 where: short stacking energy: -27.592 Base-Backbone interact. energy: -0.010 local terms energy: -35.849461 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -5.700 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: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -105.250249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.250249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.250249 (E_RNA) where: Base-Base interactions energy: -67.713 where: short stacking energy: -24.157 Base-Backbone interact. energy: -0.726 local terms energy: -36.811142 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -6.605 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -9.081 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: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -102.345032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.345032 (E_RNA) where: Base-Base interactions energy: -67.412 where: short stacking energy: -26.571 Base-Backbone interact. energy: -1.375 local terms energy: -33.558227 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -4.181 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -101.350684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.350684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.350684 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -31.154 Base-Backbone interact. energy: -0.005 local terms energy: -32.887638 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -6.925 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -95.264592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.264592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.268715 (E_RNA) where: Base-Base interactions energy: -65.913 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.016 local terms energy: -29.340050 where: bonds (distance) C4'-P energy: -4.491 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -94.898815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.898815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.932095 (E_RNA) where: Base-Base interactions energy: -61.672 where: short stacking energy: -26.946 Base-Backbone interact. energy: -0.940 local terms energy: -32.320325 where: bonds (distance) C4'-P energy: -5.979 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -6.152 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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -98.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.742594 (E_RNA) where: Base-Base interactions energy: -62.829 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.416 local terms energy: -35.497656 where: bonds (distance) C4'-P energy: -5.911 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -90.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770382 (E_RNA) where: Base-Base interactions energy: -60.621 where: short stacking energy: -25.821 Base-Backbone interact. energy: -1.784 local terms energy: -28.365531 where: bonds (distance) C4'-P energy: -3.219 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -4.730 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -91.149920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.149920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.158349 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -26.639 Base-Backbone interact. energy: -1.075 local terms energy: -20.709652 where: bonds (distance) C4'-P energy: -4.520 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -4.438 flat angles P-C4'-P energy: 1.045 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.254276 (E_RNA) where: Base-Base interactions energy: -72.001 where: short stacking energy: -31.431 Base-Backbone interact. energy: -0.165 local terms energy: -36.088141 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -3.902 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -104.084838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.084838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.110370 (E_RNA) where: Base-Base interactions energy: -66.134 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.721 local terms energy: -37.255700 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -9.022 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -5.742 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -106.378621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.378621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.426901 (E_RNA) where: Base-Base interactions energy: -68.803 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.002 local terms energy: -37.621604 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -100.268423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350737 (E_RNA) where: Base-Base interactions energy: -68.096 where: short stacking energy: -28.105 Base-Backbone interact. energy: -0.001 local terms energy: -32.253302 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -5.909 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -103.823613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.823613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.902970 (E_RNA) where: Base-Base interactions energy: -70.045 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.001 local terms energy: -33.857853 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.669 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -6.155 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -102.322519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.337705 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -28.073 Base-Backbone interact. energy: -0.001 local terms energy: -31.350995 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.679 flat angles P-C4'-P energy: -2.710 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -97.278970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.278970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.278970 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -28.204 Base-Backbone interact. energy: -0.012 local terms energy: -29.939432 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -4.233 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -91.528881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.528881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.625084 (E_RNA) where: Base-Base interactions energy: -64.509 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.003 local terms energy: -27.113162 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -2.845 flat angles C4'-P-C4' energy: -6.623 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -6.433 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -91.441777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.441777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.475215 (E_RNA) where: Base-Base interactions energy: -64.797 where: short stacking energy: -22.791 Base-Backbone interact. energy: -0.051 local terms energy: -26.626872 where: bonds (distance) C4'-P energy: -5.116 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -4.674 flat angles P-C4'-P energy: -4.174 tors. eta vs tors. theta energy: -6.710 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -89.366434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.366434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.370082 (E_RNA) where: Base-Base interactions energy: -56.972 where: short stacking energy: -19.665 Base-Backbone interact. energy: 0.427 local terms energy: -32.824904 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -6.201 flat angles P-C4'-P energy: -6.419 tors. eta vs tors. theta energy: -6.624 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -104.434076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.438793 (E_RNA) where: Base-Base interactions energy: -67.683 where: short stacking energy: -29.160 Base-Backbone interact. energy: -0.489 local terms energy: -36.266402 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -5.695 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -105.123276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.123276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.123276 (E_RNA) where: Base-Base interactions energy: -71.409 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.008 local terms energy: -33.706352 where: bonds (distance) C4'-P energy: -7.962 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -4.224 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -103.221554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.221554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.239936 (E_RNA) where: Base-Base interactions energy: -65.335 where: short stacking energy: -23.032 Base-Backbone interact. energy: -0.001 local terms energy: -37.904604 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -105.222673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.222673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.285384 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -32.317 Base-Backbone interact. energy: -0.195 local terms energy: -37.976482 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -3.775 tors. eta vs tors. theta energy: -10.481 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -101.013626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.013626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.161402 (E_RNA) where: Base-Base interactions energy: -67.640 where: short stacking energy: -29.196 Base-Backbone interact. energy: -0.000 local terms energy: -33.521115 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -6.682 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -103.640669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.640669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.640669 (E_RNA) where: Base-Base interactions energy: -67.438 where: short stacking energy: -27.058 Base-Backbone interact. energy: -0.258 local terms energy: -35.944122 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -97.621547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.621547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741981 (E_RNA) where: Base-Base interactions energy: -66.490 where: short stacking energy: -24.346 Base-Backbone interact. energy: -0.621 local terms energy: -30.631127 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -4.713 flat angles C4'-P-C4' energy: -3.938 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -96.274607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.274607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.351336 (E_RNA) where: Base-Base interactions energy: -64.785 where: short stacking energy: -25.246 Base-Backbone interact. energy: -0.054 local terms energy: -31.513259 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.195 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -93.892983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.892983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.892983 (E_RNA) where: Base-Base interactions energy: -59.810 where: short stacking energy: -22.005 Base-Backbone interact. energy: -0.200 local terms energy: -33.883298 where: bonds (distance) C4'-P energy: -7.058 bonds (distance) P-C4' energy: -7.734 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -94.690035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.815717 (E_RNA) where: Base-Base interactions energy: -63.202 where: short stacking energy: -26.340 Base-Backbone interact. energy: -0.002 local terms energy: -31.611369 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -110.405731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.405731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.447215 (E_RNA) where: Base-Base interactions energy: -71.677 where: short stacking energy: -29.973 Base-Backbone interact. energy: -0.080 local terms energy: -38.690156 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -5.348 tors. eta vs tors. theta energy: -7.338 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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.647533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.647533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.682238 (E_RNA) where: Base-Base interactions energy: -71.380 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.148 local terms energy: -36.153874 where: bonds (distance) C4'-P energy: -7.327 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -6.929 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -106.610203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.610203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.610203 (E_RNA) where: Base-Base interactions energy: -72.866 where: short stacking energy: -28.138 Base-Backbone interact. energy: -1.043 local terms energy: -32.701848 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -6.990 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -105.020934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.020934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.020934 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -29.012 Base-Backbone interact. energy: -1.898 local terms energy: -29.980878 where: bonds (distance) C4'-P energy: -6.172 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -2.708 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -102.609932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.609932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.824149 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -27.644 Base-Backbone interact. energy: -1.117 local terms energy: -35.692297 where: bonds (distance) C4'-P energy: -4.296 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -100.361054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.361054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.447621 (E_RNA) where: Base-Base interactions energy: -63.934 where: short stacking energy: -28.922 Base-Backbone interact. energy: -0.035 local terms energy: -36.478441 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -5.121 tors. eta vs tors. theta energy: -6.255 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -94.743776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.743776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.792464 (E_RNA) where: Base-Base interactions energy: -65.229 where: short stacking energy: -29.215 Base-Backbone interact. energy: -0.063 local terms energy: -29.501105 where: bonds (distance) C4'-P energy: -3.557 bonds (distance) P-C4' energy: -5.413 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -6.654 tors. eta vs tors. theta energy: -6.479 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -94.363129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.363129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.363129 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.016 local terms energy: -26.051891 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -3.041 flat angles C4'-P-C4' energy: -5.089 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -100.365034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488237 (E_RNA) where: Base-Base interactions energy: -70.823 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.065 local terms energy: -29.600280 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.473 flat angles P-C4'-P energy: -0.576 tors. eta vs tors. theta energy: -6.592 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -85.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.045053 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -20.609 Base-Backbone interact. energy: -0.294 local terms energy: -32.685282 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -5.456 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -108.448769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.454542 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -30.846 Base-Backbone interact. energy: -0.363 local terms energy: -37.466840 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -5.649 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: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -109.023228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.023228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.023228 (E_RNA) where: Base-Base interactions energy: -69.793 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.370 local terms energy: -38.859981 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -102.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.317213 (E_RNA) where: Base-Base interactions energy: -65.402 where: short stacking energy: -25.892 Base-Backbone interact. energy: -0.030 local terms energy: -36.885304 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -101.156452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.156452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.156452 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -29.267 Base-Backbone interact. energy: -1.655 local terms energy: -30.621940 where: bonds (distance) C4'-P energy: -4.370 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -101.097035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097035 (E_RNA) where: Base-Base interactions energy: -65.701 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.002 local terms energy: -35.394540 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -99.404881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.404881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.427074 (E_RNA) where: Base-Base interactions energy: -66.577 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.000 local terms energy: -32.850220 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -6.359 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -96.058567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.058567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.146584 (E_RNA) where: Base-Base interactions energy: -69.636 where: short stacking energy: -29.384 Base-Backbone interact. energy: -0.001 local terms energy: -26.509492 where: bonds (distance) C4'-P energy: -5.762 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -2.161 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.102 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.690715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.690715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.690715 (E_RNA) where: Base-Base interactions energy: -59.546 where: short stacking energy: -20.035 Base-Backbone interact. energy: -0.856 local terms energy: -34.289118 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -98.747720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.747720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.773299 (E_RNA) where: Base-Base interactions energy: -69.382 where: short stacking energy: -29.315 Base-Backbone interact. energy: -0.546 local terms energy: -28.844968 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -7.177 flat angles C4'-P-C4' energy: -3.931 flat angles P-C4'-P energy: -1.797 tors. eta vs tors. theta energy: -7.226 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: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -90.543064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.543064 (E_RNA) where: Base-Base interactions energy: -59.836 where: short stacking energy: -24.701 Base-Backbone interact. energy: -0.577 local terms energy: -30.130668 where: bonds (distance) C4'-P energy: -4.161 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -2.939 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -109.981295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.981295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.981295 (E_RNA) where: Base-Base interactions energy: -71.612 where: short stacking energy: -29.702 Base-Backbone interact. energy: -1.299 local terms energy: -37.070318 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -5.637 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: 7 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -107.372889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.419439 (E_RNA) where: Base-Base interactions energy: -71.858 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.066 local terms energy: -35.495395 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -8.426 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -106.986875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.986875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.174678 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -31.268 Base-Backbone interact. energy: -0.748 local terms energy: -35.762078 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -7.277 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -104.198381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.198381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.370140 (E_RNA) where: Base-Base interactions energy: -66.965 where: short stacking energy: -27.542 Base-Backbone interact. energy: -0.787 local terms energy: -36.618575 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -7.968 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -99.777636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.777636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.810529 (E_RNA) where: Base-Base interactions energy: -61.589 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.775 local terms energy: -37.446829 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.495613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.495613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.544282 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.233 local terms energy: -31.585650 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.380 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -99.886297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.886297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.886297 (E_RNA) where: Base-Base interactions energy: -65.431 where: short stacking energy: -29.130 Base-Backbone interact. energy: -0.470 local terms energy: -33.984883 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -8.711 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -100.407958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.407958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.407958 (E_RNA) where: Base-Base interactions energy: -65.860 where: short stacking energy: -26.267 Base-Backbone interact. energy: -1.272 local terms energy: -33.274999 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -8.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -96.410517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.410517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.510226 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -20.816 Base-Backbone interact. energy: -0.102 local terms energy: -30.757648 where: bonds (distance) C4'-P energy: -4.223 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.025 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -90.776957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.776957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776957 (E_RNA) where: Base-Base interactions energy: -63.067 where: short stacking energy: -24.181 Base-Backbone interact. energy: -0.307 local terms energy: -27.403149 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -2.983 flat angles C4'-P-C4' energy: -6.629 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -4.734 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: 1, replica: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -112.043955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.043955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.043955 (E_RNA) where: Base-Base interactions energy: -72.993 where: short stacking energy: -31.564 Base-Backbone interact. energy: -1.296 local terms energy: -37.755019 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -107.625230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.625230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.625230 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -28.601 Base-Backbone interact. energy: -0.505 local terms energy: -36.660743 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.307 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -9.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -107.693247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.693247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.703195 (E_RNA) where: Base-Base interactions energy: -71.421 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.001 local terms energy: -36.281101 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -4.920 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -102.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685695 (E_RNA) where: Base-Base interactions energy: -67.054 where: short stacking energy: -26.644 Base-Backbone interact. energy: -0.895 local terms energy: -34.736527 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -7.532 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -101.714609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.714609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.714609 (E_RNA) where: Base-Base interactions energy: -68.422 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.135 local terms energy: -33.157426 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.062 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -103.124045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.124045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.124045 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -27.993 Base-Backbone interact. energy: -0.471 local terms energy: -34.362681 where: bonds (distance) C4'-P energy: -6.041 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -100.685320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.685320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.685320 (E_RNA) where: Base-Base interactions energy: -62.355 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.022 local terms energy: -38.308424 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -6.277 tors. eta vs tors. theta energy: -8.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -95.090322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.090322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.192018 (E_RNA) where: Base-Base interactions energy: -60.275 where: short stacking energy: -21.483 Base-Backbone interact. energy: -2.152 local terms energy: -32.764868 where: bonds (distance) C4'-P energy: -3.382 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -97.818675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.818675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.862956 (E_RNA) where: Base-Base interactions energy: -64.734 where: short stacking energy: -26.989 Base-Backbone interact. energy: -0.347 local terms energy: -32.782296 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.068 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -97.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.106203 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -22.238 Base-Backbone interact. energy: -0.254 local terms energy: -37.675818 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.936 flat angles P-C4'-P energy: -2.960 tors. eta vs tors. theta energy: -7.753 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -108.259115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.259115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.263047 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -30.075 Base-Backbone interact. energy: -1.121 local terms energy: -32.759603 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -108.828289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.828289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889424 (E_RNA) where: Base-Base interactions energy: -72.941 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.775 local terms energy: -35.174070 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.019 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -4.093 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -105.838758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.838758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.838758 (E_RNA) where: Base-Base interactions energy: -71.798 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.085 local terms energy: -33.956244 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -3.439 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -102.568679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.628087 (E_RNA) where: Base-Base interactions energy: -69.998 where: short stacking energy: -29.363 Base-Backbone interact. energy: -0.000 local terms energy: -32.629355 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -7.903 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -99.732187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.732187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.870630 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.320 local terms energy: -30.446145 where: bonds (distance) C4'-P energy: -7.911 bonds (distance) P-C4' energy: -2.861 flat angles C4'-P-C4' energy: -5.090 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -99.632242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.632242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.632242 (E_RNA) where: Base-Base interactions energy: -67.286 where: short stacking energy: -25.283 Base-Backbone interact. energy: -0.673 local terms energy: -31.673915 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -3.781 flat angles C4'-P-C4' energy: -4.891 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -96.318694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.318694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.341195 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.005 local terms energy: -29.035425 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -7.740 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -78.824496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.824496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.729827 (E_RNA) where: Base-Base interactions energy: -51.201 where: short stacking energy: -17.927 Base-Backbone interact. energy: -0.636 local terms energy: -28.892646 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.355 flat angles P-C4'-P energy: -4.622 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -82.816960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.816960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.816960 (E_RNA) where: Base-Base interactions energy: -58.300 where: short stacking energy: -21.591 Base-Backbone interact. energy: -0.001 local terms energy: -24.516109 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: 1.766 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -89.067981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.067981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.197176 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -26.805 Base-Backbone interact. energy: -0.090 local terms energy: -26.685124 where: bonds (distance) C4'-P energy: -3.116 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -8.737 flat angles P-C4'-P energy: -1.897 tors. eta vs tors. theta energy: -6.975 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -111.442411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.442411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.442411 (E_RNA) where: Base-Base interactions energy: -73.807 where: short stacking energy: -31.621 Base-Backbone interact. energy: -0.534 local terms energy: -37.101182 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -107.469093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.469093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.492865 (E_RNA) where: Base-Base interactions energy: -70.727 where: short stacking energy: -29.865 Base-Backbone interact. energy: -0.400 local terms energy: -36.366086 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -106.216701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.216701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.261828 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -29.212 Base-Backbone interact. energy: -0.006 local terms energy: -35.377458 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -3.305 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -101.447435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.447435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.447435 (E_RNA) where: Base-Base interactions energy: -65.762 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.035 local terms energy: -35.650927 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.392 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -7.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -95.806507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.806507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.842037 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -27.462 Base-Backbone interact. energy: -0.001 local terms energy: -28.150568 where: bonds (distance) C4'-P energy: -4.317 bonds (distance) P-C4' energy: -6.786 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -5.779 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -101.661321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.661321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.863103 (E_RNA) where: Base-Base interactions energy: -61.925 where: short stacking energy: -25.999 Base-Backbone interact. energy: -0.636 local terms energy: -39.302711 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -7.375 tors. eta vs tors. theta energy: -8.066 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -89.402602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.514538 (E_RNA) where: Base-Base interactions energy: -64.014 where: short stacking energy: -24.318 Base-Backbone interact. energy: -0.173 local terms energy: -25.328426 where: bonds (distance) C4'-P energy: -5.324 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -2.395 tors. eta vs tors. theta energy: -3.406 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -94.837124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.837124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.837124 (E_RNA) where: Base-Base interactions energy: -62.227 where: short stacking energy: -24.392 Base-Backbone interact. energy: -0.228 local terms energy: -32.382112 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -7.367 flat angles C4'-P-C4' energy: -6.151 flat angles P-C4'-P energy: -6.072 tors. eta vs tors. theta energy: -4.698 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -92.221916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.221916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.280810 (E_RNA) where: Base-Base interactions energy: -60.157 where: short stacking energy: -23.587 Base-Backbone interact. energy: -0.006 local terms energy: -32.118486 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -90.979227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.979227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.002526 (E_RNA) where: Base-Base interactions energy: -62.529 where: short stacking energy: -22.637 Base-Backbone interact. energy: -0.406 local terms energy: -28.067762 where: bonds (distance) C4'-P energy: -6.342 bonds (distance) P-C4' energy: -5.138 flat angles C4'-P-C4' energy: -4.918 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -7.013 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: 101 Temperature: 0.900000 Total energy: -107.645885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.648630 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -27.678 Base-Backbone interact. energy: -1.264 local terms energy: -36.798549 where: bonds (distance) C4'-P energy: -6.090 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -7.252 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: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -104.843132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.843132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.866891 (E_RNA) where: Base-Base interactions energy: -72.108 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.696 local terms energy: -32.062323 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -0.649 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -105.552377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.552377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569117 (E_RNA) where: Base-Base interactions energy: -69.674 where: short stacking energy: -29.000 Base-Backbone interact. energy: -0.014 local terms energy: -35.880762 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.817 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -100.697838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.697838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.726255 (E_RNA) where: Base-Base interactions energy: -67.809 where: short stacking energy: -21.564 Base-Backbone interact. energy: -0.606 local terms energy: -32.311589 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.305 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -104.809035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.809035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.858086 (E_RNA) where: Base-Base interactions energy: -67.610 where: short stacking energy: -26.638 Base-Backbone interact. energy: -1.212 local terms energy: -36.035955 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -8.490 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -94.537402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.537402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.600569 (E_RNA) where: Base-Base interactions energy: -65.905 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.003 local terms energy: -28.692417 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.834 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -1.023 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -86.707084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.707084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.743327 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -18.398 Base-Backbone interact. energy: -0.613 local terms energy: -26.209340 where: bonds (distance) C4'-P energy: -6.432 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -5.712 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -99.801206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.847742 (E_RNA) where: Base-Base interactions energy: -66.770 where: short stacking energy: -27.930 Base-Backbone interact. energy: -1.361 local terms energy: -31.716682 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -7.398 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -3.128 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -90.512312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.512312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.566225 (E_RNA) where: Base-Base interactions energy: -62.750 where: short stacking energy: -22.571 Base-Backbone interact. energy: -0.101 local terms energy: -27.716011 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -6.205 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -4.475 tors. eta vs tors. theta energy: -5.301 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.074161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.074161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.107047 (E_RNA) where: Base-Base interactions energy: -61.966 where: short stacking energy: -23.879 Base-Backbone interact. energy: -0.004 local terms energy: -28.137023 where: bonds (distance) C4'-P energy: -4.230 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -6.509 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -6.569 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1331809 moves confirmed later: 1500741 all moves confirmed: 2832550 percent of confirmed moves: 1.770344 current total energy: -98.337403 recalc. total energy: -98.337403 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1312055 moves confirmed later: 1477745 all moves confirmed: 2789800 percent of confirmed moves: 1.743625 current total energy: -85.835960 recalc. total energy: -85.835960 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1374010 moves confirmed later: 1546162 all moves confirmed: 2920172 percent of confirmed moves: 1.825108 current total energy: -94.131109 recalc. total energy: -94.131109 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1249741 moves confirmed later: 1394249 all moves confirmed: 2643990 percent of confirmed moves: 1.652494 current total energy: -75.760599 recalc. total energy: -75.760599 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1288079 moves confirmed later: 1432858 all moves confirmed: 2720937 percent of confirmed moves: 1.700586 current total energy: -83.314248 recalc. total energy: -83.314248 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1343690 moves confirmed later: 1515459 all moves confirmed: 2859149 percent of confirmed moves: 1.786968 current total energy: -62.707556 recalc. total energy: -62.707556 replica 9 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1302079 moves confirmed later: 1458646 all moves confirmed: 2760725 percent of confirmed moves: 1.725453 current total energy: -63.448452 recalc. total energy: -63.448452 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1281998 moves confirmed later: 1434768 all moves confirmed: 2716766 percent of confirmed moves: 1.697979 current total energy: -53.841314 recalc. total energy: -53.841314 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1387323 moves confirmed later: 1564810 all moves confirmed: 2952133 percent of confirmed moves: 1.845083 current total energy: -43.356034 recalc. total energy: -43.356034 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1310063 moves confirmed later: 1473058 all moves confirmed: 2783121 percent of confirmed moves: 1.739451 current total energy: -65.456310 recalc. total energy: -65.456310 out arg RESULTS//1/Tetraloop_10_steps-b9d7a785_01 Time of doing 1600000 iterations: 148.230 seconds