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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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-dbc93388/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-dbc93388/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: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525677 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.002 local terms energy: -32.212397 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918215 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.442 local terms energy: -32.145632 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.875544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.875544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.153226 (E_RNA) where: Base-Base interactions energy: -59.371 where: short stacking energy: -22.911 Base-Backbone interact. energy: -1.287 local terms energy: -25.495612 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -6.867 flat angles C4'-P-C4' energy: -7.027 flat angles P-C4'-P energy: 1.136 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139362 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.004 local terms energy: -33.351926 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.058121 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -25.811 Base-Backbone interact. energy: -1.073 local terms energy: -31.405607 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957414 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -31.314 Base-Backbone interact. energy: -1.632 local terms energy: -28.731398 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -5.796 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -97.207496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.207496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.231510 (E_RNA) where: Base-Base interactions energy: -67.558 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.979 local terms energy: -28.694492 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -2.781 flat angles C4'-P-C4' energy: -4.795 flat angles P-C4'-P energy: -3.339 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843827 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.054 local terms energy: -36.218073 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -4.961 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: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759028 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.011 local terms energy: -33.333025 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 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: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.089113 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.910 local terms energy: -31.343059 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217369 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.190 local terms energy: -33.218710 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -4.236 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -93.442853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.442853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.514786 (E_RNA) where: Base-Base interactions energy: -65.324 where: short stacking energy: -24.789 Base-Backbone interact. energy: -0.693 local terms energy: -27.497254 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -4.875 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -52.839419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.839419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.584932 (E_RNA) where: Base-Base interactions energy: -32.775 where: short stacking energy: -10.463 Base-Backbone interact. energy: -0.131 local terms energy: -24.678260 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -5.637 flat angles C4'-P-C4' energy: -6.350 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -1.415 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403776 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.638 local terms energy: -36.705088 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 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: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046330 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.008 local terms energy: -35.437793 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.558083 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.782 local terms energy: -30.833228 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -99.697202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.697202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.697202 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -28.867 Base-Backbone interact. energy: -1.270 local terms energy: -29.317562 where: bonds (distance) C4'-P energy: -3.453 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -5.556 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.365849 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -23.045 Base-Backbone interact. energy: -1.843 local terms energy: -33.204277 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.728 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: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -97.015916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.015916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.015916 (E_RNA) where: Base-Base interactions energy: -62.177 where: short stacking energy: -22.888 Base-Backbone interact. energy: -0.731 local terms energy: -34.108328 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -7.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685213 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.048 local terms energy: -32.469648 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -85.818639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.818639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.963445 (E_RNA) where: Base-Base interactions energy: -57.887 where: short stacking energy: -20.357 Base-Backbone interact. energy: -0.009 local terms energy: -28.066941 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -2.961 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853901 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -30.885 Base-Backbone interact. energy: -1.242 local terms energy: -34.009464 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614855 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -29.991 Base-Backbone interact. energy: -1.441 local terms energy: -37.793075 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.665223 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.017 local terms energy: -36.258594 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -101.902080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902080 (E_RNA) where: Base-Base interactions energy: -65.903 where: short stacking energy: -26.153 Base-Backbone interact. energy: -1.130 local terms energy: -34.868900 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.563 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700566 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.087 local terms energy: -33.398795 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -98.562025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.562025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607494 (E_RNA) where: Base-Base interactions energy: -66.108 where: short stacking energy: -26.439 Base-Backbone interact. energy: -0.148 local terms energy: -32.351127 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.239 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -5.870 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381603 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.908 local terms energy: -36.592338 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -93.700505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.786842 (E_RNA) where: Base-Base interactions energy: -60.290 where: short stacking energy: -23.111 Base-Backbone interact. energy: -0.062 local terms energy: -33.434738 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -5.177 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -4.332 tors. eta vs tors. theta energy: -8.211 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -92.135253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.161693 (E_RNA) where: Base-Base interactions energy: -60.096 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.487 local terms energy: -31.578764 where: bonds (distance) C4'-P energy: -6.196 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -6.760 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -106.762082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.762082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.762082 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.004 local terms energy: -37.322540 where: bonds (distance) C4'-P energy: -6.962 bonds (distance) P-C4' energy: -7.983 flat angles C4'-P-C4' energy: -8.116 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -7.905 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -107.478791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591349 (E_RNA) where: Base-Base interactions energy: -68.359 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.822 local terms energy: -38.410648 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.422 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -98.319960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.319960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.507487 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -27.164 Base-Backbone interact. energy: -0.203 local terms energy: -35.587037 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -8.538 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -97.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884729 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.002 local terms energy: -38.709958 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -101.681771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.681771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.706745 (E_RNA) where: Base-Base interactions energy: -64.592 where: short stacking energy: -27.676 Base-Backbone interact. energy: -0.304 local terms energy: -36.810791 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -6.846 tors. eta vs tors. theta energy: -8.898 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: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.079399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.079399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.119871 (E_RNA) where: Base-Base interactions energy: -67.468 where: short stacking energy: -27.904 Base-Backbone interact. energy: -0.002 local terms energy: -30.649347 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.506 flat angles C4'-P-C4' energy: -5.708 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -90.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.099447 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.039 local terms energy: -29.441126 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -90.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.029911 (E_RNA) where: Base-Base interactions energy: -62.891 where: short stacking energy: -23.246 Base-Backbone interact. energy: -0.904 local terms energy: -26.235465 where: bonds (distance) C4'-P energy: -5.092 bonds (distance) P-C4' energy: -5.609 flat angles C4'-P-C4' energy: -4.044 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -72.007070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.007070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.018376 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -16.479 Base-Backbone interact. energy: -0.325 local terms energy: -29.567911 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -109.360059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.360059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.360059 (E_RNA) where: Base-Base interactions energy: -75.369 where: short stacking energy: -30.319 Base-Backbone interact. energy: -0.855 local terms energy: -33.135572 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -2.186 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -106.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.771765 (E_RNA) where: Base-Base interactions energy: -72.346 where: short stacking energy: -32.185 Base-Backbone interact. energy: -0.006 local terms energy: -34.419213 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.147 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -8.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -103.757154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757154 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -26.661 Base-Backbone interact. energy: -0.009 local terms energy: -37.446406 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -92.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.335772 (E_RNA) where: Base-Base interactions energy: -63.739 where: short stacking energy: -24.457 Base-Backbone interact. energy: -0.456 local terms energy: -28.140244 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -88.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345542 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.009 local terms energy: -31.700672 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -104.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.056726 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -28.043 Base-Backbone interact. energy: -0.001 local terms energy: -36.324738 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -95.951719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.951719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.072416 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -26.058 Base-Backbone interact. energy: -0.531 local terms energy: -27.205733 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -6.477 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -2.496 tors. eta vs tors. theta energy: -5.178 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -97.670633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.670633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.735447 (E_RNA) where: Base-Base interactions energy: -65.267 where: short stacking energy: -30.508 Base-Backbone interact. energy: -0.002 local terms energy: -32.466647 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -83.237585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.237585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.648659 (E_RNA) where: Base-Base interactions energy: -56.560 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.000 local terms energy: -27.088309 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -2.819 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -111.109449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.109449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.109449 (E_RNA) where: Base-Base interactions energy: -74.250 where: short stacking energy: -30.700 Base-Backbone interact. energy: -1.711 local terms energy: -35.148968 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -109.003456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.048181 (E_RNA) where: Base-Base interactions energy: -73.097 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.513 local terms energy: -35.438036 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810047 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.018 local terms energy: -33.335790 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -106.331784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.331784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.331784 (E_RNA) where: Base-Base interactions energy: -72.755 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.990 local terms energy: -32.586996 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -106.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.226949 (E_RNA) where: Base-Base interactions energy: -70.981 where: short stacking energy: -30.157 Base-Backbone interact. energy: -1.605 local terms energy: -33.640423 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -6.005 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -96.833646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833646 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.010 local terms energy: -32.782191 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.281 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405591 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.000 local terms energy: -33.792580 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.172296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.172296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.257429 (E_RNA) where: Base-Base interactions energy: -64.444 where: short stacking energy: -29.375 Base-Backbone interact. energy: -1.071 local terms energy: -32.742175 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.156 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -90.582183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.582183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.688197 (E_RNA) where: Base-Base interactions energy: -65.729 where: short stacking energy: -27.582 Base-Backbone interact. energy: -0.008 local terms energy: -24.951472 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -2.992 flat angles C4'-P-C4' energy: -4.243 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -91.395362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.395362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.439272 (E_RNA) where: Base-Base interactions energy: -63.040 where: short stacking energy: -27.666 Base-Backbone interact. energy: -0.493 local terms energy: -27.906747 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -7.666 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.897 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -105.349184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.349184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.375118 (E_RNA) where: Base-Base interactions energy: -68.739 where: short stacking energy: -25.173 Base-Backbone interact. energy: -1.464 local terms energy: -35.172856 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.415 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -106.702757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.702757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.707607 (E_RNA) where: Base-Base interactions energy: -69.939 where: short stacking energy: -28.547 Base-Backbone interact. energy: -1.932 local terms energy: -34.836692 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -5.175 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -9.208 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -106.483533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.483533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.498059 (E_RNA) where: Base-Base interactions energy: -70.733 where: short stacking energy: -31.264 Base-Backbone interact. energy: 0.542 local terms energy: -36.307352 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.344 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -7.871 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: 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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -104.124002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.124002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.206111 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.186 local terms energy: -36.583174 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.106 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -7.698 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: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -102.237821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.237821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.273829 (E_RNA) where: Base-Base interactions energy: -70.352 where: short stacking energy: -27.920 Base-Backbone interact. energy: -0.051 local terms energy: -31.871171 where: bonds (distance) C4'-P energy: -2.964 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.399 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -95.072659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.072659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.105574 (E_RNA) where: Base-Base interactions energy: -63.598 where: short stacking energy: -24.330 Base-Backbone interact. energy: -0.488 local terms energy: -31.020173 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -5.782 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -95.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856004 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.023 local terms energy: -29.751430 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -90.454073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.472775 (E_RNA) where: Base-Base interactions energy: -61.444 where: short stacking energy: -20.279 Base-Backbone interact. energy: -0.023 local terms energy: -29.005900 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -6.912 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -86.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.885711 (E_RNA) where: Base-Base interactions energy: -55.255 where: short stacking energy: -19.498 Base-Backbone interact. energy: -0.587 local terms energy: -31.043580 where: bonds (distance) C4'-P energy: -4.849 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -4.367 tors. eta vs tors. theta energy: -7.416 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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -105.451489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.451489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.522797 (E_RNA) where: Base-Base interactions energy: -68.986 where: short stacking energy: -20.976 Base-Backbone interact. energy: -0.053 local terms energy: -36.484145 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.371 flat angles P-C4'-P energy: -5.393 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -106.831294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.831294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.855780 (E_RNA) where: Base-Base interactions energy: -66.457 where: short stacking energy: -28.267 Base-Backbone interact. energy: -1.342 local terms energy: -39.057185 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -6.948 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: 13 Temperature: 1.000000 Total energy: -110.953700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.953700 (E_RNA) where: Base-Base interactions energy: -72.836 where: short stacking energy: -30.912 Base-Backbone interact. energy: -1.571 local terms energy: -36.546526 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -102.769566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.769566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.769566 (E_RNA) where: Base-Base interactions energy: -67.663 where: short stacking energy: -26.663 Base-Backbone interact. energy: -0.268 local terms energy: -34.838615 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -4.274 flat angles P-C4'-P energy: -6.339 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: 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -98.387433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.491360 (E_RNA) where: Base-Base interactions energy: -66.434 where: short stacking energy: -29.149 Base-Backbone interact. energy: -1.467 local terms energy: -30.590412 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -6.152 flat angles C4'-P-C4' energy: -6.217 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -96.206176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.206176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.206176 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -23.044 Base-Backbone interact. energy: -0.066 local terms energy: -34.895546 where: bonds (distance) C4'-P energy: -7.248 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -6.173 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -95.891093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.913285 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -23.338 Base-Backbone interact. energy: -0.572 local terms energy: -31.463563 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -4.293 flat angles C4'-P-C4' energy: -5.319 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -88.210242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.210242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.407377 (E_RNA) where: Base-Base interactions energy: -62.020 where: short stacking energy: -23.392 Base-Backbone interact. energy: 0.225 local terms energy: -26.612790 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -5.398 flat angles C4'-P-C4' energy: -5.129 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -87.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.468118 (E_RNA) where: Base-Base interactions energy: -58.439 where: short stacking energy: -20.903 Base-Backbone interact. energy: -0.597 local terms energy: -28.432837 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -3.585 flat angles P-C4'-P energy: -3.743 tors. eta vs tors. theta energy: -5.795 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -108.448067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.468101 (E_RNA) where: Base-Base interactions energy: -68.835 where: short stacking energy: -28.699 Base-Backbone interact. energy: -1.720 local terms energy: -37.913033 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.548 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -107.699920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.699920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.746256 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -29.168 Base-Backbone interact. energy: -0.222 local terms energy: -36.462185 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -8.551 flat angles P-C4'-P energy: -4.566 tors. eta vs tors. theta energy: -8.392 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: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -102.333705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.642546 (E_RNA) where: Base-Base interactions energy: -67.235 where: short stacking energy: -31.995 Base-Backbone interact. energy: -0.292 local terms energy: -35.115633 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.383 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -105.892869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.892869 (E_RNA) where: Base-Base interactions energy: -71.025 where: short stacking energy: -31.235 Base-Backbone interact. energy: -0.465 local terms energy: -34.402708 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.410 flat angles P-C4'-P energy: -4.952 tors. eta vs tors. theta energy: -8.467 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -106.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996292 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -32.047 Base-Backbone interact. energy: -0.958 local terms energy: -34.425162 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.786 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -101.693777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693777 (E_RNA) where: Base-Base interactions energy: -67.347 where: short stacking energy: -25.145 Base-Backbone interact. energy: -1.524 local terms energy: -32.822233 where: bonds (distance) C4'-P energy: -3.788 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -6.108 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -78.907223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.907223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.475312 (E_RNA) where: Base-Base interactions energy: -49.653 where: short stacking energy: -18.413 Base-Backbone interact. energy: -0.000 local terms energy: -29.822087 where: bonds (distance) C4'-P energy: -4.541 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -3.151 flat angles P-C4'-P energy: -5.680 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -101.728274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.837651 (E_RNA) where: Base-Base interactions energy: -67.379 where: short stacking energy: -25.581 Base-Backbone interact. energy: -1.119 local terms energy: -33.339613 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.537 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -91.289243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.289243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.293834 (E_RNA) where: Base-Base interactions energy: -62.589 where: short stacking energy: -21.971 Base-Backbone interact. energy: -0.081 local terms energy: -28.623876 where: bonds (distance) C4'-P energy: -6.008 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.334 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -2.643 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -112.183302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.183302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.196561 (E_RNA) where: Base-Base interactions energy: -73.091 where: short stacking energy: -30.775 Base-Backbone interact. energy: -1.090 local terms energy: -38.015369 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.104 flat angles P-C4'-P energy: -4.977 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -107.490137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.490137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.490850 (E_RNA) where: Base-Base interactions energy: -71.607 where: short stacking energy: -31.006 Base-Backbone interact. energy: -0.071 local terms energy: -35.813103 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.132 flat angles C4'-P-C4' energy: -8.897 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -7.499 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.378370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.378370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.378370 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -27.800 Base-Backbone interact. energy: -1.174 local terms energy: -35.173943 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -6.710 flat angles P-C4'-P energy: -4.192 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -101.493726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.493726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.493726 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -27.753 Base-Backbone interact. energy: -1.211 local terms energy: -29.678399 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.677 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -101.686201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.686201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.696070 (E_RNA) where: Base-Base interactions energy: -68.911 where: short stacking energy: -29.444 Base-Backbone interact. energy: -0.454 local terms energy: -32.331599 where: bonds (distance) C4'-P energy: -6.151 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -6.691 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -98.950441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.950441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.053994 (E_RNA) where: Base-Base interactions energy: -61.832 where: short stacking energy: -26.199 Base-Backbone interact. energy: -0.035 local terms energy: -37.186377 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -8.055 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 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: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -104.418227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.418227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448764 (E_RNA) where: Base-Base interactions energy: -69.037 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.738 local terms energy: -34.673326 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -91.797168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.797168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.797168 (E_RNA) where: Base-Base interactions energy: -66.752 where: short stacking energy: -25.821 Base-Backbone interact. energy: -0.101 local terms energy: -24.944042 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -4.915 flat angles P-C4'-P energy: -1.721 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: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -71.821819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.821819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.228338 (E_RNA) where: Base-Base interactions energy: -54.566 where: short stacking energy: -18.888 Base-Backbone interact. energy: -0.376 local terms energy: -17.286426 where: bonds (distance) C4'-P energy: -2.847 bonds (distance) P-C4' energy: -5.893 flat angles C4'-P-C4' energy: -2.022 flat angles P-C4'-P energy: -2.438 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.407 (S_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: -110.083612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.083612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.083612 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -30.755 Base-Backbone interact. energy: -1.047 local terms energy: -35.693784 where: bonds (distance) C4'-P energy: -5.837 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -108.014479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.014479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.016143 (E_RNA) where: Base-Base interactions energy: -70.434 where: short stacking energy: -25.465 Base-Backbone interact. energy: -1.738 local terms energy: -35.844202 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.534 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -107.179929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.179929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.290474 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -31.121 Base-Backbone interact. energy: -1.500 local terms energy: -33.532847 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -6.883 flat angles C4'-P-C4' energy: -4.728 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -9.535 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -108.033944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.033944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.134519 (E_RNA) where: Base-Base interactions energy: -69.876 where: short stacking energy: -28.165 Base-Backbone interact. energy: -0.646 local terms energy: -37.611869 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.817 flat angles P-C4'-P energy: -5.716 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -101.463244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.463244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.492106 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -25.188 Base-Backbone interact. energy: -0.162 local terms energy: -36.449280 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -98.890270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.890270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.045806 (E_RNA) where: Base-Base interactions energy: -61.109 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.875 local terms energy: -37.062171 where: bonds (distance) C4'-P energy: -5.481 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -7.689 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: 16 Temperature: 1.200000 Total energy: -100.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.829116 (E_RNA) where: Base-Base interactions energy: -69.646 where: short stacking energy: -26.929 Base-Backbone interact. energy: -1.231 local terms energy: -29.951679 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -4.391 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -8.261 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: -97.846255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.846255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.846255 (E_RNA) where: Base-Base interactions energy: -59.925 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.003 local terms energy: -37.918303 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -4.084 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -95.669586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.728904 (E_RNA) where: Base-Base interactions energy: -62.321 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.104 local terms energy: -33.304706 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.042 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -105.624071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.624071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.624071 (E_RNA) where: Base-Base interactions energy: -69.041 where: short stacking energy: -28.477 Base-Backbone interact. energy: -1.646 local terms energy: -34.937769 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -109.613138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.613138 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -28.998 Base-Backbone interact. energy: -0.615 local terms energy: -37.410656 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -5.104 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -103.189995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.189995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.204929 (E_RNA) where: Base-Base interactions energy: -66.591 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.001 local terms energy: -36.613067 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -9.639 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: 17 Temperature: 1.050000 Total energy: -107.175243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.175243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.236219 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -28.462 Base-Backbone interact. energy: -1.521 local terms energy: -35.153439 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -7.939 flat angles C4'-P-C4' energy: -5.977 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -7.583 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -99.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332398 (E_RNA) where: Base-Base interactions energy: -66.469 where: short stacking energy: -26.646 Base-Backbone interact. energy: -0.899 local terms energy: -31.964876 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.020 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -97.257291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.257291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.276556 (E_RNA) where: Base-Base interactions energy: -67.154 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.001 local terms energy: -30.121246 where: bonds (distance) C4'-P energy: -4.864 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.691 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -93.248538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.248538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326722 (E_RNA) where: Base-Base interactions energy: -62.749 where: short stacking energy: -26.880 Base-Backbone interact. energy: -0.332 local terms energy: -30.245743 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -3.090 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -6.444 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.487153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.487153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.532363 (E_RNA) where: Base-Base interactions energy: -56.971 where: short stacking energy: -23.699 Base-Backbone interact. energy: -0.101 local terms energy: -35.460354 where: bonds (distance) C4'-P energy: -6.575 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.162 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -6.111 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: 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: -97.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.554043 (E_RNA) where: Base-Base interactions energy: -64.061 where: short stacking energy: -26.021 Base-Backbone interact. energy: -0.221 local terms energy: -33.271988 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -3.692 tors. eta vs tors. theta energy: -8.017 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -110.443238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.443238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491479 (E_RNA) where: Base-Base interactions energy: -73.816 where: short stacking energy: -32.279 Base-Backbone interact. energy: -1.100 local terms energy: -35.575394 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -101.222099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.246824 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.358 local terms energy: -34.601249 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -8.490 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -105.438853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.438853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.438853 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -26.735 Base-Backbone interact. energy: -1.606 local terms energy: -35.793140 where: bonds (distance) C4'-P energy: -4.976 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -104.426919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.426919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.533287 (E_RNA) where: Base-Base interactions energy: -69.615 where: short stacking energy: -25.576 Base-Backbone interact. energy: -0.321 local terms energy: -34.597624 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -101.263835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.263835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.316469 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -30.657 Base-Backbone interact. energy: -0.071 local terms energy: -33.650816 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -2.996 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -103.058607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.091969 (E_RNA) where: Base-Base interactions energy: -66.481 where: short stacking energy: -25.882 Base-Backbone interact. energy: -0.578 local terms energy: -36.032666 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.736 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -99.104789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.104789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.104789 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -25.780 Base-Backbone interact. energy: -0.026 local terms energy: -31.716348 where: bonds (distance) C4'-P energy: -6.198 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -2.317 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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -93.141773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.141773 (E_RNA) where: Base-Base interactions energy: -64.810 where: short stacking energy: -25.636 Base-Backbone interact. energy: -0.503 local terms energy: -27.828392 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -98.598717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.598717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.598717 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -26.923 Base-Backbone interact. energy: -0.366 local terms energy: -28.699198 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -3.824 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -105.118802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.118802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.120971 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.987 local terms energy: -37.740953 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -9.066 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -108.489273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.489273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.489273 (E_RNA) where: Base-Base interactions energy: -72.633 where: short stacking energy: -29.496 Base-Backbone interact. energy: -0.000 local terms energy: -35.855413 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -1.498 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -103.209874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.209874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.226075 (E_RNA) where: Base-Base interactions energy: -71.374 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.024 local terms energy: -31.828033 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -5.755 flat angles C4'-P-C4' energy: -5.658 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: -8.966 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -99.949133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.949133 (E_RNA) where: Base-Base interactions energy: -65.690 where: short stacking energy: -28.269 Base-Backbone interact. energy: -1.118 local terms energy: -33.140989 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.895 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.215839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.215839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.282740 (E_RNA) where: Base-Base interactions energy: -65.946 where: short stacking energy: -25.251 Base-Backbone interact. energy: -0.034 local terms energy: -34.303511 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -7.579 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -99.255881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.255881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.261560 (E_RNA) where: Base-Base interactions energy: -67.314 where: short stacking energy: -30.250 Base-Backbone interact. energy: -0.250 local terms energy: -31.697947 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -7.178 flat angles P-C4'-P energy: -3.324 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -95.871634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.871634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.938191 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -26.715 Base-Backbone interact. energy: -0.594 local terms energy: -27.930474 where: bonds (distance) C4'-P energy: -1.390 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -6.177 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -95.909765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.909765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.991922 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -26.517 Base-Backbone interact. energy: -0.000 local terms energy: -33.207355 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -6.776 flat angles C4'-P-C4' energy: -4.980 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -91.837608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.837608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.160629 (E_RNA) where: Base-Base interactions energy: -64.405 where: short stacking energy: -23.244 Base-Backbone interact. energy: -0.109 local terms energy: -27.647344 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -3.212 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -3.736 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: 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: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -109.369178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.394883 (E_RNA) where: Base-Base interactions energy: -69.756 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.875 local terms energy: -38.763867 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -8.856 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: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -108.761141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.761141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.829298 (E_RNA) where: Base-Base interactions energy: -74.237 where: short stacking energy: -32.162 Base-Backbone interact. energy: -1.397 local terms energy: -33.194931 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -5.582 flat angles C4'-P-C4' energy: -5.539 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -107.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.396116 (E_RNA) where: Base-Base interactions energy: -70.631 where: short stacking energy: -30.413 Base-Backbone interact. energy: -1.719 local terms energy: -35.045355 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -6.960 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -101.527956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.527956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.550490 (E_RNA) where: Base-Base interactions energy: -67.635 where: short stacking energy: -25.749 Base-Backbone interact. energy: -0.752 local terms energy: -33.163530 where: bonds (distance) C4'-P energy: -1.887 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -104.283186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.283186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.371394 (E_RNA) where: Base-Base interactions energy: -67.733 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.562 local terms energy: -36.076504 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -100.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.382734 (E_RNA) where: Base-Base interactions energy: -71.175 where: short stacking energy: -28.774 Base-Backbone interact. energy: -1.083 local terms energy: -28.125362 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -6.877 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -4.936 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: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -94.802459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.802459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.827820 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -26.477 Base-Backbone interact. energy: -0.857 local terms energy: -28.508395 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -5.730 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -95.250220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.250220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.250220 (E_RNA) where: Base-Base interactions energy: -62.759 where: short stacking energy: -22.318 Base-Backbone interact. energy: -0.925 local terms energy: -31.566001 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -5.666 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -7.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -85.875792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.875792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.875792 (E_RNA) where: Base-Base interactions energy: -53.109 where: short stacking energy: -19.972 Base-Backbone interact. energy: 0.438 local terms energy: -33.204900 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -5.920 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -110.081480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.081480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.113782 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -30.261 Base-Backbone interact. energy: -1.867 local terms energy: -35.315648 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -5.645 flat angles C4'-P-C4' energy: -6.680 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -104.089850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.089850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.361661 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -30.770 Base-Backbone interact. energy: -1.140 local terms energy: -33.275146 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.726 flat angles P-C4'-P energy: -4.893 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -106.710841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710841 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -29.311 Base-Backbone interact. energy: -1.675 local terms energy: -35.109749 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -5.477 flat angles P-C4'-P energy: -6.615 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: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -108.579546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.579546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.627910 (E_RNA) where: Base-Base interactions energy: -71.615 where: short stacking energy: -31.124 Base-Backbone interact. energy: -0.730 local terms energy: -36.283756 where: bonds (distance) C4'-P energy: -6.863 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -9.493 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: 10 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -109.924152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.924152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.969213 (E_RNA) where: Base-Base interactions energy: -70.447 where: short stacking energy: -29.360 Base-Backbone interact. energy: -0.628 local terms energy: -38.893716 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -100.593826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.593826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.695422 (E_RNA) where: Base-Base interactions energy: -63.612 where: short stacking energy: -26.618 Base-Backbone interact. energy: -1.104 local terms energy: -35.979724 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -5.204 tors. eta vs tors. theta energy: -6.818 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: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -98.138122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.295512 (E_RNA) where: Base-Base interactions energy: -65.976 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.407 local terms energy: -31.912346 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -4.818 tors. eta vs tors. theta energy: -5.934 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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -101.705446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.751484 (E_RNA) where: Base-Base interactions energy: -66.401 where: short stacking energy: -26.636 Base-Backbone interact. energy: -1.054 local terms energy: -34.296640 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -92.063704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.063704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.251241 (E_RNA) where: Base-Base interactions energy: -61.089 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.000 local terms energy: -31.162210 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -5.960 flat angles P-C4'-P energy: -3.382 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -109.757052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.757052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.770324 (E_RNA) where: Base-Base interactions energy: -70.876 where: short stacking energy: -26.541 Base-Backbone interact. energy: -0.687 local terms energy: -38.207381 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -7.853 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -106.551802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.551802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.617510 (E_RNA) where: Base-Base interactions energy: -73.920 where: short stacking energy: -31.365 Base-Backbone interact. energy: -0.505 local terms energy: -32.192757 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -5.703 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -104.875960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.875960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.875960 (E_RNA) where: Base-Base interactions energy: -69.700 where: short stacking energy: -26.988 Base-Backbone interact. energy: -0.698 local terms energy: -34.477785 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -104.779173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.779173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.813390 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -29.763 Base-Backbone interact. energy: -0.284 local terms energy: -37.529725 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -8.298 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -103.022642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.022642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.346418 (E_RNA) where: Base-Base interactions energy: -68.130 where: short stacking energy: -29.786 Base-Backbone interact. energy: -0.500 local terms energy: -34.715803 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -7.869 flat angles P-C4'-P energy: -2.165 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -98.286585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.286585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.286585 (E_RNA) where: Base-Base interactions energy: -62.848 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.716 local terms energy: -34.722877 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -5.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -92.724563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.724563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.810581 (E_RNA) where: Base-Base interactions energy: -62.285 where: short stacking energy: -23.594 Base-Backbone interact. energy: -0.242 local terms energy: -30.283259 where: bonds (distance) C4'-P energy: -2.543 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -6.308 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -95.921678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.921678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.923407 (E_RNA) where: Base-Base interactions energy: -62.595 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.037 local terms energy: -33.291820 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -5.277 tors. eta vs tors. theta energy: -7.072 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -94.143782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.143782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.143782 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -23.586 Base-Backbone interact. energy: -0.196 local terms energy: -29.251765 where: bonds (distance) C4'-P energy: -5.907 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -4.447 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -85.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.493624 (E_RNA) where: Base-Base interactions energy: -55.942 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.103 local terms energy: -29.449486 where: bonds (distance) C4'-P energy: -5.875 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -5.755 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -106.546868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.546868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.596727 (E_RNA) where: Base-Base interactions energy: -72.458 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.421 local terms energy: -33.717371 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.076 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -7.095 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -107.899888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.899888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.899888 (E_RNA) where: Base-Base interactions energy: -71.163 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.262 local terms energy: -36.474269 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -5.619 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -105.482834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.482834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.513064 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.730 local terms energy: -34.308134 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -3.528 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -101.869296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.869296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.951846 (E_RNA) where: Base-Base interactions energy: -65.825 where: short stacking energy: -25.543 Base-Backbone interact. energy: -0.034 local terms energy: -36.091893 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -100.638550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.638550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.665076 (E_RNA) where: Base-Base interactions energy: -66.294 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.754 local terms energy: -33.617758 where: bonds (distance) C4'-P energy: -5.844 bonds (distance) P-C4' energy: -7.476 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -6.566 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: 23 Temperature: 1.150000 Total energy: -91.938742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.938742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.960515 (E_RNA) where: Base-Base interactions energy: -61.826 where: short stacking energy: -23.659 Base-Backbone interact. energy: -0.108 local terms energy: -30.025941 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -6.124 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -4.279 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -100.942495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.942495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.059875 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -28.181 Base-Backbone interact. energy: -0.008 local terms energy: -37.380470 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -5.249 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -97.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.152158 (E_RNA) where: Base-Base interactions energy: -66.243 where: short stacking energy: -26.984 Base-Backbone interact. energy: 2.100 local terms energy: -34.009212 where: bonds (distance) C4'-P energy: -4.215 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -95.645529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.645529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.645529 (E_RNA) where: Base-Base interactions energy: -61.381 where: short stacking energy: -24.112 Base-Backbone interact. energy: -1.283 local terms energy: -32.981013 where: bonds (distance) C4'-P energy: -5.259 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.605 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -5.740 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -87.619231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.619231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.619231 (E_RNA) where: Base-Base interactions energy: -57.458 where: short stacking energy: -23.017 Base-Backbone interact. energy: -0.004 local terms energy: -30.157568 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.219 flat angles C4'-P-C4' energy: -7.105 flat angles P-C4'-P energy: -3.125 tors. eta vs tors. theta energy: -3.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -106.395953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.395953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.549403 (E_RNA) where: Base-Base interactions energy: -69.101 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.662 local terms energy: -36.786075 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -7.370 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -109.496525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.496525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.496525 (E_RNA) where: Base-Base interactions energy: -73.952 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.803 local terms energy: -34.741382 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -4.508 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -104.373430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.373430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.644477 (E_RNA) where: Base-Base interactions energy: -67.261 where: short stacking energy: -25.178 Base-Backbone interact. energy: -1.409 local terms energy: -35.974201 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.089 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -105.731657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.731657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.736008 (E_RNA) where: Base-Base interactions energy: -70.741 where: short stacking energy: -29.635 Base-Backbone interact. energy: -0.471 local terms energy: -34.524045 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -8.323 flat angles P-C4'-P energy: -4.746 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -102.485877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.485877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.553910 (E_RNA) where: Base-Base interactions energy: -68.012 where: short stacking energy: -26.161 Base-Backbone interact. energy: -1.339 local terms energy: -33.202677 where: bonds (distance) C4'-P energy: -5.311 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -5.908 tors. eta vs tors. theta energy: -5.720 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: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -96.879645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.879645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.879645 (E_RNA) where: Base-Base interactions energy: -64.222 where: short stacking energy: -24.927 Base-Backbone interact. energy: -1.120 local terms energy: -31.537101 where: bonds (distance) C4'-P energy: -6.586 bonds (distance) P-C4' energy: -5.845 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -97.826283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.826283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.937173 (E_RNA) where: Base-Base interactions energy: -63.921 where: short stacking energy: -26.467 Base-Backbone interact. energy: -0.017 local terms energy: -33.999239 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -6.262 flat angles C4'-P-C4' energy: -6.234 flat angles P-C4'-P energy: -4.471 tors. eta vs tors. theta energy: -8.993 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -100.833852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.833852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.048722 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -25.991 Base-Backbone interact. energy: -0.018 local terms energy: -38.095791 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -89.305586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.305586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.906480 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -24.011 Base-Backbone interact. energy: -0.584 local terms energy: -30.207093 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.097 flat angles P-C4'-P energy: -2.064 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.695654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.695654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.845365 (E_RNA) where: Base-Base interactions energy: -58.488 where: short stacking energy: -28.304 Base-Backbone interact. energy: -0.000 local terms energy: -29.357445 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -5.167 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -6.449 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -106.458019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.458019 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -28.504 Base-Backbone interact. energy: 1.296 local terms energy: -37.203342 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -7.897 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -6.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -106.209016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.209016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.209016 (E_RNA) where: Base-Base interactions energy: -70.795 where: short stacking energy: -28.372 Base-Backbone interact. energy: -0.216 local terms energy: -35.198211 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.780 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -106.147308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.147308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.181819 (E_RNA) where: Base-Base interactions energy: -67.944 where: short stacking energy: -25.986 Base-Backbone interact. energy: -1.228 local terms energy: -37.009385 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -103.829883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.829883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.829883 (E_RNA) where: Base-Base interactions energy: -69.221 where: short stacking energy: -28.594 Base-Backbone interact. energy: -0.020 local terms energy: -34.588270 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -6.035 flat angles P-C4'-P energy: -4.018 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -104.152536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.152536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.172117 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.000 local terms energy: -35.219145 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -6.517 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -97.285026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.285026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.285026 (E_RNA) where: Base-Base interactions energy: -63.917 where: short stacking energy: -21.679 Base-Backbone interact. energy: -0.517 local terms energy: -32.851005 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -6.769 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -6.436 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -93.408646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.408646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.408646 (E_RNA) where: Base-Base interactions energy: -64.770 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.472 local terms energy: -28.166556 where: bonds (distance) C4'-P energy: -2.330 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -4.490 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -4.645 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: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -88.999444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.999444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150636 (E_RNA) where: Base-Base interactions energy: -58.027 where: short stacking energy: -25.964 Base-Backbone interact. energy: -0.387 local terms energy: -30.736704 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.282 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -6.864 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: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -97.250261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.250261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.250261 (E_RNA) where: Base-Base interactions energy: -66.400 where: short stacking energy: -24.850 Base-Backbone interact. energy: -0.005 local terms energy: -30.845526 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -3.113 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: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -52.683182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.683182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.995691 (E_RNA) where: Base-Base interactions energy: -27.545 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.001 local terms energy: -30.449859 where: bonds (distance) C4'-P energy: -5.058 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 5.313 (S_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: 26 Temperature: 0.900000 Total energy: -108.912200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.912200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.912200 (E_RNA) where: Base-Base interactions energy: -72.733 where: short stacking energy: -31.792 Base-Backbone interact. energy: -0.861 local terms energy: -35.318354 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -6.968 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -7.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -105.409502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.409502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.409502 (E_RNA) where: Base-Base interactions energy: -71.123 where: short stacking energy: -27.648 Base-Backbone interact. energy: -0.631 local terms energy: -33.656161 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -2.595 tors. eta vs tors. theta energy: -6.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -105.509621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.509621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630684 (E_RNA) where: Base-Base interactions energy: -68.391 where: short stacking energy: -28.314 Base-Backbone interact. energy: -1.307 local terms energy: -35.932541 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.043 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -104.827467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.827467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.923962 (E_RNA) where: Base-Base interactions energy: -68.136 where: short stacking energy: -27.421 Base-Backbone interact. energy: -0.455 local terms energy: -36.333250 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -5.539 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -99.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.544608 (E_RNA) where: Base-Base interactions energy: -64.823 where: short stacking energy: -24.317 Base-Backbone interact. energy: -0.295 local terms energy: -34.427103 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.469 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -98.356575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.356575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.470156 (E_RNA) where: Base-Base interactions energy: -66.406 where: short stacking energy: -26.342 Base-Backbone interact. energy: -0.280 local terms energy: -31.784810 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.000 flat angles C4'-P-C4' energy: -5.820 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -97.527134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.527134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.527134 (E_RNA) where: Base-Base interactions energy: -65.122 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.455 local terms energy: -31.949462 where: bonds (distance) C4'-P energy: -2.981 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -97.613558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.613558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.643636 (E_RNA) where: Base-Base interactions energy: -63.594 where: short stacking energy: -26.314 Base-Backbone interact. energy: -0.021 local terms energy: -34.028378 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -7.349 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -7.040 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -92.337098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.337098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.371260 (E_RNA) where: Base-Base interactions energy: -60.639 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.001 local terms energy: -31.730696 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -6.283 flat angles C4'-P-C4' energy: -8.182 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -76.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.400922 (E_RNA) where: Base-Base interactions energy: -52.403 where: short stacking energy: -16.318 Base-Backbone interact. energy: -0.068 local terms energy: -23.929977 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -7.022 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -1.389 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -107.197565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.197565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310622 (E_RNA) where: Base-Base interactions energy: -69.841 where: short stacking energy: -31.813 Base-Backbone interact. energy: -1.815 local terms energy: -35.654995 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.689 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -6.857 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -106.594849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.638343 (E_RNA) where: Base-Base interactions energy: -68.733 where: short stacking energy: -26.305 Base-Backbone interact. energy: -1.961 local terms energy: -35.944933 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -104.739062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.739062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.739062 (E_RNA) where: Base-Base interactions energy: -67.870 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.000 local terms energy: -36.868584 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.312 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -108.448347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.456609 (E_RNA) where: Base-Base interactions energy: -71.966 where: short stacking energy: -30.823 Base-Backbone interact. energy: -0.268 local terms energy: -36.222167 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -9.191 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: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -102.616680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.616680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.649693 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.492 local terms energy: -35.657249 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -5.510 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -97.898482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.898482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.958203 (E_RNA) where: Base-Base interactions energy: -65.182 where: short stacking energy: -22.567 Base-Backbone interact. energy: 0.160 local terms energy: -32.936219 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -5.116 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -7.957 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -102.393823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.393823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.559915 (E_RNA) where: Base-Base interactions energy: -64.479 where: short stacking energy: -25.379 Base-Backbone interact. energy: -0.903 local terms energy: -37.178094 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -9.106 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -94.430704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.430704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.430704 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -21.423 Base-Backbone interact. energy: -0.022 local terms energy: -31.326255 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -6.696 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -6.330 tors. eta vs tors. theta energy: -4.958 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: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -97.204583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.204583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.250442 (E_RNA) where: Base-Base interactions energy: -64.579 where: short stacking energy: -28.522 Base-Backbone interact. energy: -1.499 local terms energy: -31.171595 where: bonds (distance) C4'-P energy: -2.661 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -6.500 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -8.608 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -98.486769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.486769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.552361 (E_RNA) where: Base-Base interactions energy: -63.006 where: short stacking energy: -26.896 Base-Backbone interact. energy: -0.886 local terms energy: -34.660411 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.008 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -5.681 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: 1, replica: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -111.293026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.293026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.295294 (E_RNA) where: Base-Base interactions energy: -73.599 where: short stacking energy: -31.874 Base-Backbone interact. energy: -0.341 local terms energy: -37.356051 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -105.907986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.129274 (E_RNA) where: Base-Base interactions energy: -69.189 where: short stacking energy: -28.385 Base-Backbone interact. energy: -1.581 local terms energy: -35.359416 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -107.310242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310242 (E_RNA) where: Base-Base interactions energy: -69.369 where: short stacking energy: -29.583 Base-Backbone interact. energy: -0.829 local terms energy: -37.112197 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -6.103 flat angles C4'-P-C4' energy: -7.491 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -7.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -105.986798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.986798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.071290 (E_RNA) where: Base-Base interactions energy: -69.298 where: short stacking energy: -28.425 Base-Backbone interact. energy: -1.640 local terms energy: -35.133923 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.009 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -7.168 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -100.826317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.895248 (E_RNA) where: Base-Base interactions energy: -67.327 where: short stacking energy: -26.693 Base-Backbone interact. energy: -0.040 local terms energy: -33.528861 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -5.124 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -92.920333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.920333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.954967 (E_RNA) where: Base-Base interactions energy: -62.194 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.004 local terms energy: -30.756771 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.806 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -95.245112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.245112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.339252 (E_RNA) where: Base-Base interactions energy: -64.418 where: short stacking energy: -26.525 Base-Backbone interact. energy: 1.408 local terms energy: -32.328584 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -6.973 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -97.102889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.102889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.154208 (E_RNA) where: Base-Base interactions energy: -60.988 where: short stacking energy: -22.304 Base-Backbone interact. energy: -1.442 local terms energy: -34.724222 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -95.979471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.979471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.979471 (E_RNA) where: Base-Base interactions energy: -65.568 where: short stacking energy: -19.125 Base-Backbone interact. energy: -0.509 local terms energy: -29.902320 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -103.168322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.168322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.168322 (E_RNA) where: Base-Base interactions energy: -70.148 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.002 local terms energy: -33.018534 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.790 flat angles P-C4'-P energy: -5.572 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -111.284944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.284944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.292420 (E_RNA) where: Base-Base interactions energy: -72.816 where: short stacking energy: -29.041 Base-Backbone interact. energy: -1.319 local terms energy: -37.157483 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -106.387429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.387429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.417132 (E_RNA) where: Base-Base interactions energy: -68.316 where: short stacking energy: -30.888 Base-Backbone interact. energy: -1.612 local terms energy: -36.489428 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.781 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -107.805145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.805145 (E_RNA) where: Base-Base interactions energy: -68.408 where: short stacking energy: -29.158 Base-Backbone interact. energy: -2.245 local terms energy: -37.151937 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.401 flat angles P-C4'-P energy: -5.972 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: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -102.401770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.401770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.402430 (E_RNA) where: Base-Base interactions energy: -68.210 where: short stacking energy: -26.623 Base-Backbone interact. energy: -1.536 local terms energy: -32.656619 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -6.174 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -102.280964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.280964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280964 (E_RNA) where: Base-Base interactions energy: -70.440 where: short stacking energy: -28.167 Base-Backbone interact. energy: 0.216 local terms energy: -32.056889 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -98.689944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.689944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.791157 (E_RNA) where: Base-Base interactions energy: -59.945 where: short stacking energy: -23.897 Base-Backbone interact. energy: -0.322 local terms energy: -38.524458 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.743 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -98.570011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.570011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.607609 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -23.895 Base-Backbone interact. energy: -0.790 local terms energy: -31.515992 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.984127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.984127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.024610 (E_RNA) where: Base-Base interactions energy: -65.883 where: short stacking energy: -24.525 Base-Backbone interact. energy: -1.630 local terms energy: -28.512188 where: bonds (distance) C4'-P energy: -4.922 bonds (distance) P-C4' energy: -7.467 flat angles C4'-P-C4' energy: -5.729 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -5.144 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: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -96.409584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.409584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.435429 (E_RNA) where: Base-Base interactions energy: -63.898 where: short stacking energy: -23.394 Base-Backbone interact. energy: -0.000 local terms energy: -32.536985 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -7.375 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: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -88.590225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.590225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.590225 (E_RNA) where: Base-Base interactions energy: -61.387 where: short stacking energy: -22.899 Base-Backbone interact. energy: -0.409 local terms energy: -26.794265 where: bonds (distance) C4'-P energy: -8.415 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -0.949 tors. eta vs tors. theta energy: -5.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -109.871805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.871805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.874240 (E_RNA) where: Base-Base interactions energy: -71.170 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.916 local terms energy: -37.788893 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -6.730 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -102.251470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.251470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.251470 (E_RNA) where: Base-Base interactions energy: -68.214 where: short stacking energy: -23.393 Base-Backbone interact. energy: 0.424 local terms energy: -34.461766 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -6.663 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -109.280105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.280105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.318288 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -26.191 Base-Backbone interact. energy: -1.380 local terms energy: -37.110500 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -9.141 flat angles C4'-P-C4' energy: -4.569 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -8.766 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -102.373761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.373761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.373761 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.679 local terms energy: -35.326671 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -96.116748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.116748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.189969 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -18.872 Base-Backbone interact. energy: -0.000 local terms energy: -35.125205 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -100.954819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.954819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976115 (E_RNA) where: Base-Base interactions energy: -71.005 where: short stacking energy: -29.063 Base-Backbone interact. energy: 1.009 local terms energy: -30.980403 where: bonds (distance) C4'-P energy: -5.107 bonds (distance) P-C4' energy: -6.970 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -93.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.269117 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.961 local terms energy: -27.042862 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -4.639 flat angles C4'-P-C4' energy: -5.571 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -7.624 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -94.178088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.178088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.193150 (E_RNA) where: Base-Base interactions energy: -65.701 where: short stacking energy: -26.236 Base-Backbone interact. energy: -0.001 local terms energy: -28.491349 where: bonds (distance) C4'-P energy: -4.359 bonds (distance) P-C4' energy: -4.036 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -89.101044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.101044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.115896 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -18.608 Base-Backbone interact. energy: -0.019 local terms energy: -32.342287 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -4.523 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -93.107873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.107873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.121425 (E_RNA) where: Base-Base interactions energy: -61.882 where: short stacking energy: -21.638 Base-Backbone interact. energy: -0.035 local terms energy: -31.204508 where: bonds (distance) C4'-P energy: -4.848 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -5.929 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -103.292712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.299762 (E_RNA) where: Base-Base interactions energy: -65.466 where: short stacking energy: -26.811 Base-Backbone interact. energy: -1.316 local terms energy: -36.518627 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.145 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -110.086061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.120042 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -27.074 Base-Backbone interact. energy: -1.537 local terms energy: -38.715524 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -7.515 flat angles P-C4'-P energy: -6.219 tors. eta vs tors. theta energy: -9.090 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -101.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.417660 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -24.593 Base-Backbone interact. energy: -1.452 local terms energy: -34.380171 where: bonds (distance) C4'-P energy: -5.601 bonds (distance) P-C4' energy: -7.771 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -103.082009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.082009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.107856 (E_RNA) where: Base-Base interactions energy: -70.811 where: short stacking energy: -28.871 Base-Backbone interact. energy: -1.585 local terms energy: -30.711392 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -5.134 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: 5 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -101.097613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.097613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.131502 (E_RNA) where: Base-Base interactions energy: -67.484 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.799 local terms energy: -32.849131 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -5.383 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -8.539 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -93.535685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.535685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535685 (E_RNA) where: Base-Base interactions energy: -60.856 where: short stacking energy: -27.291 Base-Backbone interact. energy: -0.009 local terms energy: -32.670520 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -100.038688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.038688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.078613 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -29.723 Base-Backbone interact. energy: -1.128 local terms energy: -31.612857 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -5.643 flat angles C4'-P-C4' energy: -7.179 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -6.501 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -96.093047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.093047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.354224 (E_RNA) where: Base-Base interactions energy: -60.977 where: short stacking energy: -27.178 Base-Backbone interact. energy: -0.448 local terms energy: -34.929024 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -6.010 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -88.915075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.915075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.977888 (E_RNA) where: Base-Base interactions energy: -58.400 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.606 local terms energy: -29.971896 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -6.819 flat angles C4'-P-C4' energy: -8.316 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -88.208682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.208682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291527 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.001 local terms energy: -32.829511 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -5.467 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -4.180 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -108.256835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.256835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265271 (E_RNA) where: Base-Base interactions energy: -76.569 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.005 local terms energy: -31.690685 where: bonds (distance) C4'-P energy: -3.672 bonds (distance) P-C4' energy: -5.920 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -104.556966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.556966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671971 (E_RNA) where: Base-Base interactions energy: -70.549 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.011 local terms energy: -34.111677 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -8.146 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -108.270012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.270012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.270012 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -28.169 Base-Backbone interact. energy: -0.395 local terms energy: -38.179703 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -99.628656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.628656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.628656 (E_RNA) where: Base-Base interactions energy: -68.696 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.963 local terms energy: -29.970067 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -4.231 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -99.143603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.182439 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -27.510 Base-Backbone interact. energy: -1.265 local terms energy: -32.784940 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -5.161 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -7.212 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.335685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.366883 (E_RNA) where: Base-Base interactions energy: -69.217 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.718 local terms energy: -32.431862 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -6.339 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -102.943243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.943243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.958548 (E_RNA) where: Base-Base interactions energy: -64.655 where: short stacking energy: -22.681 Base-Backbone interact. energy: -0.418 local terms energy: -37.885218 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -6.306 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -102.579205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.579205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.612452 (E_RNA) where: Base-Base interactions energy: -67.770 where: short stacking energy: -25.847 Base-Backbone interact. energy: -0.456 local terms energy: -34.386866 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -5.915 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -97.374792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.374792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.519766 (E_RNA) where: Base-Base interactions energy: -63.677 where: short stacking energy: -25.744 Base-Backbone interact. energy: -0.080 local terms energy: -33.762000 where: bonds (distance) C4'-P energy: -4.838 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -5.686 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -90.513368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.513368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.521295 (E_RNA) where: Base-Base interactions energy: -60.021 where: short stacking energy: -23.505 Base-Backbone interact. energy: -0.001 local terms energy: -30.499246 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.628 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: -5.743 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: 33 Temperature: 0.900000 Total energy: -108.980016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.980016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.107681 (E_RNA) where: Base-Base interactions energy: -70.346 where: short stacking energy: -29.620 Base-Backbone interact. energy: -2.212 local terms energy: -36.549734 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.421 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -104.459140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.459140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.504284 (E_RNA) where: Base-Base interactions energy: -70.871 where: short stacking energy: -29.299 Base-Backbone interact. energy: -0.426 local terms energy: -33.206978 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -105.291431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.291431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.300753 (E_RNA) where: Base-Base interactions energy: -68.669 where: short stacking energy: -27.875 Base-Backbone interact. energy: -0.025 local terms energy: -36.606283 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -100.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.979326 (E_RNA) where: Base-Base interactions energy: -66.784 where: short stacking energy: -27.796 Base-Backbone interact. energy: -1.672 local terms energy: -32.522728 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -4.257 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -100.199308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.199308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.199308 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -24.708 Base-Backbone interact. energy: -1.035 local terms energy: -35.321326 where: bonds (distance) C4'-P energy: -4.418 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -8.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -96.037022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.037022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037022 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -22.383 Base-Backbone interact. energy: -1.111 local terms energy: -33.405015 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -98.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.474478 (E_RNA) where: Base-Base interactions energy: -70.370 where: short stacking energy: -27.372 Base-Backbone interact. energy: -0.000 local terms energy: -28.104236 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -4.949 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -93.707117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.872350 (E_RNA) where: Base-Base interactions energy: -61.275 where: short stacking energy: -20.575 Base-Backbone interact. energy: -0.134 local terms energy: -32.463602 where: bonds (distance) C4'-P energy: -6.996 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -6.036 flat angles P-C4'-P energy: -4.538 tors. eta vs tors. theta energy: -7.401 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: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -93.762707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.762707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.851280 (E_RNA) where: Base-Base interactions energy: -59.360 where: short stacking energy: -28.021 Base-Backbone interact. energy: -0.011 local terms energy: -34.480902 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.319 flat angles P-C4'-P energy: -0.642 tors. eta vs tors. theta energy: -9.113 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -86.334195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.334195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.759201 (E_RNA) where: Base-Base interactions energy: -53.768 where: short stacking energy: -19.110 Base-Backbone interact. energy: -0.004 local terms energy: -32.987070 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -109.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.691454 (E_RNA) where: Base-Base interactions energy: -73.100 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.038 local terms energy: -36.553345 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -105.157663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.157663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.164173 (E_RNA) where: Base-Base interactions energy: -71.686 where: short stacking energy: -26.527 Base-Backbone interact. energy: -0.887 local terms energy: -32.591819 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -6.175 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -102.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.932875 (E_RNA) where: Base-Base interactions energy: -67.651 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.809 local terms energy: -34.472491 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -100.756791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.756791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.756791 (E_RNA) where: Base-Base interactions energy: -66.801 where: short stacking energy: -31.436 Base-Backbone interact. energy: -0.098 local terms energy: -33.858245 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -4.320 tors. eta vs tors. theta energy: -6.808 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -102.451495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.451495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.478250 (E_RNA) where: Base-Base interactions energy: -68.647 where: short stacking energy: -25.072 Base-Backbone interact. energy: -0.011 local terms energy: -33.819795 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.699 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -3.240 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: 34 Temperature: 1.150000 Total energy: -99.722383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.722383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763874 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -22.538 Base-Backbone interact. energy: -0.267 local terms energy: -31.661558 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -2.592 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -94.635077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.635077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.737900 (E_RNA) where: Base-Base interactions energy: -64.077 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.527 local terms energy: -30.134170 where: bonds (distance) C4'-P energy: -5.308 bonds (distance) P-C4' energy: -4.188 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -7.056 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -91.557511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.557511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.890122 (E_RNA) where: Base-Base interactions energy: -61.222 where: short stacking energy: -23.982 Base-Backbone interact. energy: -0.381 local terms energy: -30.286299 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -2.768 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -97.986908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.986908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.986908 (E_RNA) where: Base-Base interactions energy: -62.922 where: short stacking energy: -24.354 Base-Backbone interact. energy: -1.570 local terms energy: -33.494948 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -84.510863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.510863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.736313 (E_RNA) where: Base-Base interactions energy: -58.413 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.000 local terms energy: -26.322975 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -7.057 flat angles P-C4'-P energy: 0.906 tors. eta vs tors. theta energy: -7.237 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: 1, replica: 3 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -106.853099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.853099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853099 (E_RNA) where: Base-Base interactions energy: -70.022 where: short stacking energy: -29.553 Base-Backbone interact. energy: -0.002 local terms energy: -36.829148 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -109.226875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.226875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.226875 (E_RNA) where: Base-Base interactions energy: -75.608 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.000 local terms energy: -33.618960 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -5.526 flat angles P-C4'-P energy: -4.528 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -103.849885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.849885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.849885 (E_RNA) where: Base-Base interactions energy: -66.581 where: short stacking energy: -27.064 Base-Backbone interact. energy: -1.819 local terms energy: -35.449068 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.557 flat angles C4'-P-C4' energy: -6.622 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -7.143 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: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -104.091213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.091213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.110506 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -28.773 Base-Backbone interact. energy: -0.003 local terms energy: -33.455251 where: bonds (distance) C4'-P energy: -7.274 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.153 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -98.082445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.082445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.173548 (E_RNA) where: Base-Base interactions energy: -63.141 where: short stacking energy: -24.390 Base-Backbone interact. energy: -0.494 local terms energy: -34.538590 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -5.330 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -97.868874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.868874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.868874 (E_RNA) where: Base-Base interactions energy: -65.936 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.803 local terms energy: -31.129947 where: bonds (distance) C4'-P energy: -5.067 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -4.865 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -98.393997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.393997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.393997 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -27.964 Base-Backbone interact. energy: -0.158 local terms energy: -34.239280 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.648 flat angles P-C4'-P energy: -5.101 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -99.324889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.324889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.386366 (E_RNA) where: Base-Base interactions energy: -65.811 where: short stacking energy: -25.640 Base-Backbone interact. energy: -0.595 local terms energy: -32.979952 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.869 flat angles P-C4'-P energy: -4.451 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -92.919915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.951276 (E_RNA) where: Base-Base interactions energy: -63.105 where: short stacking energy: -24.324 Base-Backbone interact. energy: -1.868 local terms energy: -27.978623 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -3.514 flat angles C4'-P-C4' energy: -5.605 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -3.220 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -92.251924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.251924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.352466 (E_RNA) where: Base-Base interactions energy: -58.883 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.051 local terms energy: -33.418839 where: bonds (distance) C4'-P energy: -6.486 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.773 flat angles P-C4'-P energy: -3.966 tors. eta vs tors. theta energy: -8.786 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -103.762793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.811595 (E_RNA) where: Base-Base interactions energy: -68.029 where: short stacking energy: -30.228 Base-Backbone interact. energy: -0.523 local terms energy: -35.259680 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -3.311 tors. eta vs tors. theta energy: -7.737 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -109.786121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.786121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.786121 (E_RNA) where: Base-Base interactions energy: -74.371 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.398 local terms energy: -35.016957 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -3.309 tors. eta vs tors. theta energy: -9.167 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: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -106.705956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.705956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.721825 (E_RNA) where: Base-Base interactions energy: -69.186 where: short stacking energy: -27.355 Base-Backbone interact. energy: -0.060 local terms energy: -37.475328 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.751 flat angles P-C4'-P energy: -4.578 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -101.857370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.857370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.999808 (E_RNA) where: Base-Base interactions energy: -67.617 where: short stacking energy: -30.047 Base-Backbone interact. energy: -0.001 local terms energy: -34.381276 where: bonds (distance) C4'-P energy: -6.888 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -3.853 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -102.508042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.508042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.585709 (E_RNA) where: Base-Base interactions energy: -65.330 where: short stacking energy: -27.499 Base-Backbone interact. energy: -0.435 local terms energy: -36.820821 where: bonds (distance) C4'-P energy: -5.965 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -105.752610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.752610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.800663 (E_RNA) where: Base-Base interactions energy: -74.255 where: short stacking energy: -31.877 Base-Backbone interact. energy: -1.665 local terms energy: -29.881415 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -5.336 flat angles C4'-P-C4' energy: -6.828 flat angles P-C4'-P energy: -3.174 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -98.238404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.238404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.266142 (E_RNA) where: Base-Base interactions energy: -67.094 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.063 local terms energy: -31.109007 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -3.246 tors. eta vs tors. theta energy: -7.036 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -96.969614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.969614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.969614 (E_RNA) where: Base-Base interactions energy: -67.288 where: short stacking energy: -27.847 Base-Backbone interact. energy: -1.262 local terms energy: -28.419629 where: bonds (distance) C4'-P energy: -5.083 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -5.362 flat angles P-C4'-P energy: -2.589 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -88.522256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.522256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.827885 (E_RNA) where: Base-Base interactions energy: -54.835 where: short stacking energy: -22.785 Base-Backbone interact. energy: -0.253 local terms energy: -33.739504 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.752 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -94.064596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.064596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.077117 (E_RNA) where: Base-Base interactions energy: -61.647 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.658 local terms energy: -31.772184 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.198 flat angles C4'-P-C4' energy: -5.805 flat angles P-C4'-P energy: -3.747 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -109.647195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.647195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.654756 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -29.991 Base-Backbone interact. energy: 0.708 local terms energy: -39.143286 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -8.455 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -108.292087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.292087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.292087 (E_RNA) where: Base-Base interactions energy: -71.787 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.737 local terms energy: -35.768314 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -6.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -107.756595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.756595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.764313 (E_RNA) where: Base-Base interactions energy: -72.476 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.668 local terms energy: -34.620214 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.474 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -3.774 tors. eta vs tors. theta energy: -9.364 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -102.181923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.181923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.186640 (E_RNA) where: Base-Base interactions energy: -67.348 where: short stacking energy: -29.380 Base-Backbone interact. energy: -0.000 local terms energy: -34.838823 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -3.669 tors. eta vs tors. theta energy: -5.682 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -105.462786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.462786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.724574 (E_RNA) where: Base-Base interactions energy: -70.335 where: short stacking energy: -26.952 Base-Backbone interact. energy: -0.360 local terms energy: -35.029083 where: bonds (distance) C4'-P energy: -6.548 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -8.815 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -100.119414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.119414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.261012 (E_RNA) where: Base-Base interactions energy: -64.345 where: short stacking energy: -26.201 Base-Backbone interact. energy: -0.677 local terms energy: -35.238217 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -4.671 flat angles P-C4'-P energy: -5.462 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -95.512990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.512990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570426 (E_RNA) where: Base-Base interactions energy: -61.808 where: short stacking energy: -23.211 Base-Backbone interact. energy: -1.354 local terms energy: -32.408719 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.460 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -5.133 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -97.310025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.310025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400391 (E_RNA) where: Base-Base interactions energy: -65.512 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.437 local terms energy: -31.451776 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -6.029 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -97.346213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.346213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.346213 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -26.400 Base-Backbone interact. energy: -0.019 local terms energy: -30.214376 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -2.640 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -91.978314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.978314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.029754 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -23.175 Base-Backbone interact. energy: -0.001 local terms energy: -32.328666 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -5.309 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -109.884994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.884994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895871 (E_RNA) where: Base-Base interactions energy: -69.957 where: short stacking energy: -29.801 Base-Backbone interact. energy: -0.012 local terms energy: -39.926632 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -109.594848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.594848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.782461 (E_RNA) where: Base-Base interactions energy: -73.088 where: short stacking energy: -30.035 Base-Backbone interact. energy: -1.085 local terms energy: -35.608827 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -7.542 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -8.441 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: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -103.719344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720687 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -31.791 Base-Backbone interact. energy: -0.013 local terms energy: -33.429725 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -106.598291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.598291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.619544 (E_RNA) where: Base-Base interactions energy: -71.578 where: short stacking energy: -31.872 Base-Backbone interact. energy: -0.280 local terms energy: -34.762248 where: bonds (distance) C4'-P energy: -6.772 bonds (distance) P-C4' energy: -6.541 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -9.415 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.497410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.497410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532686 (E_RNA) where: Base-Base interactions energy: -65.631 where: short stacking energy: -27.667 Base-Backbone interact. energy: -0.000 local terms energy: -35.901296 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.181 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -7.944 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -103.206474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.206474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.238584 (E_RNA) where: Base-Base interactions energy: -66.801 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.001 local terms energy: -36.437265 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.709 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -6.713 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: 7 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -101.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.700621 (E_RNA) where: Base-Base interactions energy: -64.396 where: short stacking energy: -29.472 Base-Backbone interact. energy: -0.198 local terms energy: -37.106550 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -8.183 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -9.251 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -99.844444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.844444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.882198 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.015 local terms energy: -36.594731 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.089 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -98.807910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.807910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.807910 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -27.366 Base-Backbone interact. energy: -0.242 local terms energy: -33.870321 where: bonds (distance) C4'-P energy: -4.991 bonds (distance) P-C4' energy: -6.266 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -107.164250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.164250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.164250 (E_RNA) where: Base-Base interactions energy: -71.351 where: short stacking energy: -29.006 Base-Backbone interact. energy: -0.177 local terms energy: -35.636177 where: bonds (distance) C4'-P energy: -5.405 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -7.485 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -106.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.350056 (E_RNA) where: Base-Base interactions energy: -69.572 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.029 local terms energy: -36.748470 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -5.899 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -9.299 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -98.679186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.679186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.711603 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -23.483 Base-Backbone interact. energy: -0.000 local terms energy: -35.900926 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -5.550 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -104.004627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.004627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.018753 (E_RNA) where: Base-Base interactions energy: -70.913 where: short stacking energy: -25.933 Base-Backbone interact. energy: -0.003 local terms energy: -33.102841 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -6.169 flat angles P-C4'-P energy: -3.036 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -106.211843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.211843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211843 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.653 local terms energy: -35.184423 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -103.258148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.258148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.511146 (E_RNA) where: Base-Base interactions energy: -66.876 where: short stacking energy: -26.614 Base-Backbone interact. energy: -1.013 local terms energy: -35.621746 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -5.846 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -104.957333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.957333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.957333 (E_RNA) where: Base-Base interactions energy: -68.838 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.643 local terms energy: -35.476360 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -5.153 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -7.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -97.522254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.522254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.572338 (E_RNA) where: Base-Base interactions energy: -64.832 where: short stacking energy: -27.769 Base-Backbone interact. energy: -0.670 local terms energy: -32.070408 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -3.060 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -97.309624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.309624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.340848 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -26.414 Base-Backbone interact. energy: 0.415 local terms energy: -33.775743 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -8.154 flat angles P-C4'-P energy: -3.978 tors. eta vs tors. theta energy: -6.483 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: 39 Temperature: 1.300000 Total energy: -93.604751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.604751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.630365 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -26.799 Base-Backbone interact. energy: -0.643 local terms energy: -29.065019 where: bonds (distance) C4'-P energy: -4.103 bonds (distance) P-C4' energy: -6.048 flat angles C4'-P-C4' energy: -5.734 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -6.952 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -89.794957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.794957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.013446 (E_RNA) where: Base-Base interactions energy: -56.138 where: short stacking energy: -28.011 Base-Backbone interact. energy: -0.008 local terms energy: -33.867535 where: bonds (distance) C4'-P energy: -5.335 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.399 flat angles P-C4'-P energy: -3.787 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -111.093878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.093878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.095573 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -29.820 Base-Backbone interact. energy: -0.209 local terms energy: -39.793532 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -106.171185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.171185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.171185 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -27.060 Base-Backbone interact. energy: -1.279 local terms energy: -31.657189 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -5.796 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -5.826 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: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -108.050868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.050868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.062524 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -29.321 Base-Backbone interact. energy: -0.456 local terms energy: -37.568158 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -5.819 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -8.499 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: 40 Temperature: 1.050000 Total energy: -104.830270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.830270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.853513 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -27.337 Base-Backbone interact. energy: -0.257 local terms energy: -34.319206 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -6.479 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -103.797010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.797010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.825780 (E_RNA) where: Base-Base interactions energy: -71.305 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.073 local terms energy: -32.447426 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.187 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -101.379422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.379422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.423022 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -29.072 Base-Backbone interact. energy: -0.305 local terms energy: -36.355758 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -6.857 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: 40 Temperature: 1.200000 Total energy: -95.766496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.766496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.768578 (E_RNA) where: Base-Base interactions energy: -66.122 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.331 local terms energy: -29.315513 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -7.404 flat angles C4'-P-C4' energy: -4.961 flat angles P-C4'-P energy: -3.536 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -93.381299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.381299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.448081 (E_RNA) where: Base-Base interactions energy: -65.738 where: short stacking energy: -27.380 Base-Backbone interact. energy: -1.008 local terms energy: -26.701918 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -4.490 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -2.448 tors. eta vs tors. theta energy: -5.540 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: 40 Temperature: 1.300000 Total energy: -93.207789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.207789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.273541 (E_RNA) where: Base-Base interactions energy: -62.371 where: short stacking energy: -23.315 Base-Backbone interact. energy: -0.371 local terms energy: -30.531731 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.617 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -89.607093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.607093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.607093 (E_RNA) where: Base-Base interactions energy: -58.391 where: short stacking energy: -20.638 Base-Backbone interact. energy: -1.297 local terms energy: -29.919871 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -4.931 flat angles P-C4'-P energy: -5.126 tors. eta vs tors. theta energy: -6.068 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.530517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.530517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.643476 (E_RNA) where: Base-Base interactions energy: -68.873 where: short stacking energy: -31.851 Base-Backbone interact. energy: -0.202 local terms energy: -39.567622 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -9.685 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -102.268783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.268783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.268783 (E_RNA) where: Base-Base interactions energy: -70.780 where: short stacking energy: -29.613 Base-Backbone interact. energy: -0.862 local terms energy: -30.626736 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -6.328 flat angles C4'-P-C4' energy: -6.443 flat angles P-C4'-P energy: -5.074 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -108.477231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.477231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.540728 (E_RNA) where: Base-Base interactions energy: -72.588 where: short stacking energy: -31.688 Base-Backbone interact. energy: -1.117 local terms energy: -34.836311 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -7.045 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -7.730 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -105.284980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.284980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.317293 (E_RNA) where: Base-Base interactions energy: -67.577 where: short stacking energy: -28.128 Base-Backbone interact. energy: -2.356 local terms energy: -35.384302 where: bonds (distance) C4'-P energy: -5.299 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.815 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -8.503 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -104.700853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.700853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.700853 (E_RNA) where: Base-Base interactions energy: -71.181 where: short stacking energy: -29.696 Base-Backbone interact. energy: -1.144 local terms energy: -32.375019 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.991 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -102.568867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.568867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596209 (E_RNA) where: Base-Base interactions energy: -64.638 where: short stacking energy: -28.332 Base-Backbone interact. energy: -0.549 local terms energy: -37.409318 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -94.468565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.468565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.515315 (E_RNA) where: Base-Base interactions energy: -59.560 where: short stacking energy: -21.620 Base-Backbone interact. energy: -1.317 local terms energy: -33.638889 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -90.232581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.265390 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -24.360 Base-Backbone interact. energy: -0.006 local terms energy: -29.654697 where: bonds (distance) C4'-P energy: -4.781 bonds (distance) P-C4' energy: -3.586 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -8.254 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -92.310542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.310542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.346877 (E_RNA) where: Base-Base interactions energy: -61.879 where: short stacking energy: -20.898 Base-Backbone interact. energy: -0.036 local terms energy: -30.430955 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -4.536 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -91.832112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.832112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.841203 (E_RNA) where: Base-Base interactions energy: -60.815 where: short stacking energy: -23.563 Base-Backbone interact. energy: -0.003 local terms energy: -31.022437 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.453 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -3.938 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -106.490930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.490930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.502399 (E_RNA) where: Base-Base interactions energy: -70.618 where: short stacking energy: -31.822 Base-Backbone interact. energy: -0.001 local terms energy: -35.883554 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -104.639595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.639595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.639595 (E_RNA) where: Base-Base interactions energy: -71.643 where: short stacking energy: -31.592 Base-Backbone interact. energy: -0.003 local terms energy: -32.993769 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -7.267 flat angles P-C4'-P energy: -2.169 tors. eta vs tors. theta energy: -6.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -102.635203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.635203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.837613 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -28.147 Base-Backbone interact. energy: -0.300 local terms energy: -34.959756 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -7.516 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -8.145 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -106.231727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.231727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.262912 (E_RNA) where: Base-Base interactions energy: -70.889 where: short stacking energy: -26.416 Base-Backbone interact. energy: -1.596 local terms energy: -33.777885 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -5.552 flat angles P-C4'-P energy: -4.699 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -102.654143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.654143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.704321 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.005 local terms energy: -35.786917 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -9.154 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -99.450823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.510530 (E_RNA) where: Base-Base interactions energy: -65.379 where: short stacking energy: -28.454 Base-Backbone interact. energy: -0.481 local terms energy: -33.649879 where: bonds (distance) C4'-P energy: -5.530 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.465 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -96.281475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.281475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316582 (E_RNA) where: Base-Base interactions energy: -68.209 where: short stacking energy: -23.990 Base-Backbone interact. energy: -1.367 local terms energy: -26.740334 where: bonds (distance) C4'-P energy: -4.826 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -3.584 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -93.862297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.079541 (E_RNA) where: Base-Base interactions energy: -64.825 where: short stacking energy: -26.956 Base-Backbone interact. energy: -0.284 local terms energy: -28.970582 where: bonds (distance) C4'-P energy: -4.283 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -3.262 tors. eta vs tors. theta energy: -5.896 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -92.871497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.871497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.872385 (E_RNA) where: Base-Base interactions energy: -58.937 where: short stacking energy: -25.421 Base-Backbone interact. energy: -0.331 local terms energy: -33.604484 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.463 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -5.178 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: 42 Temperature: 1.350000 Total energy: -90.414400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.414400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.414400 (E_RNA) where: Base-Base interactions energy: -61.138 where: short stacking energy: -28.573 Base-Backbone interact. energy: 0.371 local terms energy: -29.647840 where: bonds (distance) C4'-P energy: -3.319 bonds (distance) P-C4' energy: -4.378 flat angles C4'-P-C4' energy: -8.672 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -102.657130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.657130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.791901 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -27.202 Base-Backbone interact. energy: -0.611 local terms energy: -35.805372 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -107.219466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.219466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.219466 (E_RNA) where: Base-Base interactions energy: -69.314 where: short stacking energy: -26.504 Base-Backbone interact. energy: -1.908 local terms energy: -35.997929 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -6.659 flat angles C4'-P-C4' energy: -8.976 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -8.309 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: 3, replica: 3 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -104.367127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.367127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.372149 (E_RNA) where: Base-Base interactions energy: -70.791 where: short stacking energy: -32.214 Base-Backbone interact. energy: -1.055 local terms energy: -32.526146 where: bonds (distance) C4'-P energy: -6.210 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -4.230 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -97.650468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.650468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.650468 (E_RNA) where: Base-Base interactions energy: -62.123 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.029 local terms energy: -35.498555 where: bonds (distance) C4'-P energy: -7.763 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -6.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -99.799727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.799727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.042034 (E_RNA) where: Base-Base interactions energy: -64.839 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.000 local terms energy: -35.202829 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -97.873930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.873930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.873930 (E_RNA) where: Base-Base interactions energy: -70.026 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.182 local terms energy: -27.666094 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -2.254 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -97.403110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.403110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.633951 (E_RNA) where: Base-Base interactions energy: -65.819 where: short stacking energy: -22.396 Base-Backbone interact. energy: -0.065 local terms energy: -31.749689 where: bonds (distance) C4'-P energy: -5.190 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.961 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -94.429174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.429174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.445135 (E_RNA) where: Base-Base interactions energy: -64.751 where: short stacking energy: -25.837 Base-Backbone interact. energy: -0.367 local terms energy: -29.326756 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -3.412 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -90.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.786545 (E_RNA) where: Base-Base interactions energy: -57.167 where: short stacking energy: -22.900 Base-Backbone interact. energy: -0.426 local terms energy: -33.193680 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -8.650 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -5.135 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -97.368389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.368389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.526421 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -30.851 Base-Backbone interact. energy: -0.948 local terms energy: -31.809193 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -5.689 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -7.211 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -109.109129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.109129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.164829 (E_RNA) where: Base-Base interactions energy: -70.904 where: short stacking energy: -29.622 Base-Backbone interact. energy: 0.522 local terms energy: -38.782570 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.275 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -110.324286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.324286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.387304 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.148 local terms energy: -38.363305 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -6.058 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -102.542185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.542185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.542185 (E_RNA) where: Base-Base interactions energy: -67.939 where: short stacking energy: -28.774 Base-Backbone interact. energy: -0.635 local terms energy: -33.967705 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -103.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.116025 (E_RNA) where: Base-Base interactions energy: -71.183 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.911 local terms energy: -31.022916 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -5.376 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -6.443 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -86.904515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.904515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.939307 (E_RNA) where: Base-Base interactions energy: -55.298 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.048 local terms energy: -32.593190 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -3.976 Dist. restrs. and SS energy: 1.035 (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: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -101.067454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.067454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.117420 (E_RNA) where: Base-Base interactions energy: -65.697 where: short stacking energy: -27.457 Base-Backbone interact. energy: -0.053 local terms energy: -35.367712 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.771 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -8.307 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -98.539098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.539098 (E_RNA) where: Base-Base interactions energy: -63.714 where: short stacking energy: -29.260 Base-Backbone interact. energy: -0.001 local terms energy: -34.824466 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.383 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -89.333258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.333258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.333258 (E_RNA) where: Base-Base interactions energy: -62.531 where: short stacking energy: -26.426 Base-Backbone interact. energy: -0.269 local terms energy: -26.533314 where: bonds (distance) C4'-P energy: -3.859 bonds (distance) P-C4' energy: -5.464 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -2.001 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -98.553005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.553005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.716259 (E_RNA) where: Base-Base interactions energy: -63.317 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.350 local terms energy: -35.049212 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -8.865 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -6.572 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -89.638182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.638182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.778832 (E_RNA) where: Base-Base interactions energy: -60.085 where: short stacking energy: -22.430 Base-Backbone interact. energy: -0.263 local terms energy: -29.430732 where: bonds (distance) C4'-P energy: -4.711 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -5.909 tors. eta vs tors. theta energy: -3.318 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -108.554233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.554233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.554233 (E_RNA) where: Base-Base interactions energy: -73.334 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.269 local terms energy: -34.951640 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -7.203 tors. eta vs tors. theta energy: -7.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -104.399775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.399775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.428601 (E_RNA) where: Base-Base interactions energy: -68.814 where: short stacking energy: -29.138 Base-Backbone interact. energy: -0.115 local terms energy: -35.500030 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -104.659087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.659087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.786083 (E_RNA) where: Base-Base interactions energy: -68.754 where: short stacking energy: -28.402 Base-Backbone interact. energy: -0.093 local terms energy: -35.938424 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -99.475504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.475504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.475504 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -23.657 Base-Backbone interact. energy: 1.318 local terms energy: -36.955704 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -98.799621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.799621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.883002 (E_RNA) where: Base-Base interactions energy: -66.279 where: short stacking energy: -26.387 Base-Backbone interact. energy: -0.002 local terms energy: -32.601534 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -3.967 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -6.868 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -97.168063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.168063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.545095 (E_RNA) where: Base-Base interactions energy: -66.226 where: short stacking energy: -29.669 Base-Backbone interact. energy: -0.033 local terms energy: -31.286137 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -6.932 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -101.848756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.848756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955953 (E_RNA) where: Base-Base interactions energy: -67.225 where: short stacking energy: -25.775 Base-Backbone interact. energy: 0.148 local terms energy: -34.878956 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.572 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -6.294 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -85.158425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.158425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.240380 (E_RNA) where: Base-Base interactions energy: -52.732 where: short stacking energy: -26.902 Base-Backbone interact. energy: -0.064 local terms energy: -32.444743 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -6.226 flat angles P-C4'-P energy: -3.997 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -93.054426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.054426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.101275 (E_RNA) where: Base-Base interactions energy: -61.658 where: short stacking energy: -21.860 Base-Backbone interact. energy: -0.194 local terms energy: -31.249527 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -4.862 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -7.387 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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -80.554739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.554739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.725558 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -26.729 Base-Backbone interact. energy: -0.394 local terms energy: -24.718301 where: bonds (distance) C4'-P energy: -4.354 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -3.304 flat angles P-C4'-P energy: -2.787 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -106.910314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.017519 (E_RNA) where: Base-Base interactions energy: -68.264 where: short stacking energy: -28.066 Base-Backbone interact. energy: -0.016 local terms energy: -38.737422 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -107.917932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.917932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.938018 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -28.238 Base-Backbone interact. energy: -2.061 local terms energy: -36.155999 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.259 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -105.804199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.804199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.934519 (E_RNA) where: Base-Base interactions energy: -71.188 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.342 local terms energy: -34.404647 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -5.001 tors. eta vs tors. theta energy: -8.057 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -103.885074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.885074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.899256 (E_RNA) where: Base-Base interactions energy: -66.572 where: short stacking energy: -28.813 Base-Backbone interact. energy: -0.056 local terms energy: -37.271629 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -101.008378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.008378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.097181 (E_RNA) where: Base-Base interactions energy: -64.133 where: short stacking energy: -28.429 Base-Backbone interact. energy: -0.039 local terms energy: -36.925864 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -8.750 flat angles P-C4'-P energy: -6.251 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -95.620938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.707140 (E_RNA) where: Base-Base interactions energy: -64.276 where: short stacking energy: -27.521 Base-Backbone interact. energy: -0.003 local terms energy: -31.427546 where: bonds (distance) C4'-P energy: -4.143 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -95.215776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.215776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.231185 (E_RNA) where: Base-Base interactions energy: -65.352 where: short stacking energy: -19.469 Base-Backbone interact. energy: -0.223 local terms energy: -29.656255 where: bonds (distance) C4'-P energy: -4.186 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -3.732 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -100.211788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211788 (E_RNA) where: Base-Base interactions energy: -69.179 where: short stacking energy: -26.274 Base-Backbone interact. energy: -0.003 local terms energy: -31.029931 where: bonds (distance) C4'-P energy: -4.806 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -5.768 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -96.229651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.229651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.229651 (E_RNA) where: Base-Base interactions energy: -68.412 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.359 local terms energy: -27.458245 where: bonds (distance) C4'-P energy: -2.358 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.887 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -92.332770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.332770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.358921 (E_RNA) where: Base-Base interactions energy: -59.579 where: short stacking energy: -20.642 Base-Backbone interact. energy: -0.461 local terms energy: -32.319251 where: bonds (distance) C4'-P energy: -6.666 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -5.403 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -107.052532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.052532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106688 (E_RNA) where: Base-Base interactions energy: -70.124 where: short stacking energy: -30.044 Base-Backbone interact. energy: -0.003 local terms energy: -36.979683 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -3.220 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -106.482434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.482434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.510030 (E_RNA) where: Base-Base interactions energy: -70.737 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.071 local terms energy: -35.701682 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -3.333 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -106.334457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.334457 (E_RNA) where: Base-Base interactions energy: -71.810 where: short stacking energy: -30.829 Base-Backbone interact. energy: -0.019 local terms energy: -34.505837 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -5.398 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -103.325170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.325170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.327515 (E_RNA) where: Base-Base interactions energy: -67.396 where: short stacking energy: -27.515 Base-Backbone interact. energy: -0.327 local terms energy: -35.603981 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -103.410461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.410461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.475918 (E_RNA) where: Base-Base interactions energy: -65.074 where: short stacking energy: -26.798 Base-Backbone interact. energy: -1.336 local terms energy: -37.065325 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.133 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -7.253 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -99.332387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.332387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.332387 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -27.161 Base-Backbone interact. energy: -1.530 local terms energy: -33.668340 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.406 flat angles P-C4'-P energy: -5.290 tors. eta vs tors. theta energy: -7.299 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -102.398671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.398671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.601408 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -26.054 Base-Backbone interact. energy: -1.770 local terms energy: -37.155713 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -4.826 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -7.696 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -99.019140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.019140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.019140 (E_RNA) where: Base-Base interactions energy: -62.318 where: short stacking energy: -21.453 Base-Backbone interact. energy: -0.000 local terms energy: -36.701340 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -8.019 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -7.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -95.143642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.143642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.143642 (E_RNA) where: Base-Base interactions energy: -65.935 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.000 local terms energy: -29.208540 where: bonds (distance) C4'-P energy: -5.676 bonds (distance) P-C4' energy: -6.473 flat angles C4'-P-C4' energy: -6.943 flat angles P-C4'-P energy: -2.002 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -96.599553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.599553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.852226 (E_RNA) where: Base-Base interactions energy: -62.396 where: short stacking energy: -29.430 Base-Backbone interact. energy: 0.749 local terms energy: -35.205081 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -109.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.284251 (E_RNA) where: Base-Base interactions energy: -73.678 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.005 local terms energy: -35.600881 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.739 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -3.518 tors. eta vs tors. theta energy: -6.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -107.725400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.725400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.823001 (E_RNA) where: Base-Base interactions energy: -68.731 where: short stacking energy: -29.250 Base-Backbone interact. energy: -1.640 local terms energy: -37.452053 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -9.513 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: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -103.643366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.643366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.878347 (E_RNA) where: Base-Base interactions energy: -67.416 where: short stacking energy: -29.931 Base-Backbone interact. energy: -1.449 local terms energy: -35.013457 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.721 flat angles P-C4'-P energy: -4.386 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -100.603420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.603420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.703468 (E_RNA) where: Base-Base interactions energy: -64.881 where: short stacking energy: -26.063 Base-Backbone interact. energy: -0.107 local terms energy: -35.715606 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.413 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -101.892296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.892296 (E_RNA) where: Base-Base interactions energy: -65.114 where: short stacking energy: -28.461 Base-Backbone interact. energy: -0.059 local terms energy: -36.719162 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -100.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.256913 (E_RNA) where: Base-Base interactions energy: -65.820 where: short stacking energy: -27.477 Base-Backbone interact. energy: -1.178 local terms energy: -33.258832 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -6.719 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -105.022243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.022243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.096327 (E_RNA) where: Base-Base interactions energy: -68.919 where: short stacking energy: -29.348 Base-Backbone interact. energy: -1.217 local terms energy: -34.960168 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -94.468595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.468595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.477635 (E_RNA) where: Base-Base interactions energy: -69.148 where: short stacking energy: -25.490 Base-Backbone interact. energy: -0.010 local terms energy: -25.320272 where: bonds (distance) C4'-P energy: -5.229 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -3.146 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -89.840572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.840572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.846746 (E_RNA) where: Base-Base interactions energy: -63.644 where: short stacking energy: -22.180 Base-Backbone interact. energy: -0.021 local terms energy: -26.181988 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -4.461 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -6.730 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: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -86.829208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.829208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388758 (E_RNA) where: Base-Base interactions energy: -56.195 where: short stacking energy: -24.994 Base-Backbone interact. energy: -0.004 local terms energy: -32.189846 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.440 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -106.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.239316 (E_RNA) where: Base-Base interactions energy: -70.806 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.036 local terms energy: -35.397095 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.461 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -110.076510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.076510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.076510 (E_RNA) where: Base-Base interactions energy: -72.758 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.873 local terms energy: -36.445376 where: bonds (distance) C4'-P energy: -6.731 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -5.794 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -107.264822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.264822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.264822 (E_RNA) where: Base-Base interactions energy: -78.094 where: short stacking energy: -31.383 Base-Backbone interact. energy: -0.230 local terms energy: -28.940450 where: bonds (distance) C4'-P energy: -6.027 bonds (distance) P-C4' energy: -6.370 flat angles C4'-P-C4' energy: -8.340 flat angles P-C4'-P energy: -2.978 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -104.099105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.099105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.196283 (E_RNA) where: Base-Base interactions energy: -67.064 where: short stacking energy: -29.280 Base-Backbone interact. energy: -1.229 local terms energy: -35.903432 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.867 flat angles P-C4'-P energy: -4.524 tors. eta vs tors. theta energy: -9.697 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: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -104.939194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.939194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.998328 (E_RNA) where: Base-Base interactions energy: -70.004 where: short stacking energy: -28.048 Base-Backbone interact. energy: -1.099 local terms energy: -33.895730 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -4.831 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -4.070 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -98.657796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.657796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.657796 (E_RNA) where: Base-Base interactions energy: -70.931 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.192 local terms energy: -27.534803 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -4.883 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -97.140386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.140386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.170778 (E_RNA) where: Base-Base interactions energy: -62.110 where: short stacking energy: -24.390 Base-Backbone interact. energy: -0.849 local terms energy: -34.211973 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -3.827 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -86.432839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.432839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.498575 (E_RNA) where: Base-Base interactions energy: -60.373 where: short stacking energy: -25.325 Base-Backbone interact. energy: -0.482 local terms energy: -25.643551 where: bonds (distance) C4'-P energy: -5.593 bonds (distance) P-C4' energy: -4.431 flat angles C4'-P-C4' energy: -5.288 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -4.543 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -93.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.172690 (E_RNA) where: Base-Base interactions energy: -62.576 where: short stacking energy: -25.841 Base-Backbone interact. energy: -0.104 local terms energy: -30.492759 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -97.299270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.299270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.326448 (E_RNA) where: Base-Base interactions energy: -60.708 where: short stacking energy: -22.635 Base-Backbone interact. energy: -0.418 local terms energy: -36.200614 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.143 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -6.350 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -107.530645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.530645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.530645 (E_RNA) where: Base-Base interactions energy: -73.069 where: short stacking energy: -30.012 Base-Backbone interact. energy: -0.969 local terms energy: -33.491942 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -7.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -108.689770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.689770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.760885 (E_RNA) where: Base-Base interactions energy: -70.001 where: short stacking energy: -29.459 Base-Backbone interact. energy: -0.924 local terms energy: -37.835913 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -107.103480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103480 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -29.780 Base-Backbone interact. energy: -2.130 local terms energy: -35.243609 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -104.534549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.534549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.534549 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -27.488 Base-Backbone interact. energy: -0.349 local terms energy: -33.967218 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -99.336218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.336218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.464499 (E_RNA) where: Base-Base interactions energy: -62.425 where: short stacking energy: -23.695 Base-Backbone interact. energy: -1.659 local terms energy: -35.380482 where: bonds (distance) C4'-P energy: -5.167 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.987 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -8.029 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -98.519744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.519744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.561358 (E_RNA) where: Base-Base interactions energy: -66.360 where: short stacking energy: -26.358 Base-Backbone interact. energy: -0.337 local terms energy: -31.863520 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -5.311 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -5.202 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -103.563171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.563171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563171 (E_RNA) where: Base-Base interactions energy: -71.715 where: short stacking energy: -28.106 Base-Backbone interact. energy: -0.127 local terms energy: -31.721262 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -6.202 flat angles P-C4'-P energy: -2.053 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -87.132237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.132237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.199611 (E_RNA) where: Base-Base interactions energy: -58.890 where: short stacking energy: -21.834 Base-Backbone interact. energy: -0.531 local terms energy: -27.778644 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -2.172 tors. eta vs tors. theta energy: -3.532 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: 50 Temperature: 1.300000 Total energy: -96.176715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.176715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.176715 (E_RNA) where: Base-Base interactions energy: -63.536 where: short stacking energy: -27.451 Base-Backbone interact. energy: -0.713 local terms energy: -31.927603 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.708 flat angles C4'-P-C4' energy: -6.320 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -87.389940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.389940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.479321 (E_RNA) where: Base-Base interactions energy: -53.823 where: short stacking energy: -17.700 Base-Backbone interact. energy: -2.270 local terms energy: -31.386597 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -5.786 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -106.504063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504063 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -27.311 Base-Backbone interact. energy: -0.855 local terms energy: -37.845570 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -109.108907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.108907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.115140 (E_RNA) where: Base-Base interactions energy: -70.153 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.249 local terms energy: -38.712598 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.520 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -111.219072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.219072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.247317 (E_RNA) where: Base-Base interactions energy: -73.715 where: short stacking energy: -30.582 Base-Backbone interact. energy: -0.284 local terms energy: -37.248241 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.199 flat angles C4'-P-C4' energy: -4.726 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -105.670580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.670580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.695444 (E_RNA) where: Base-Base interactions energy: -68.525 where: short stacking energy: -26.016 Base-Backbone interact. energy: -0.001 local terms energy: -37.169238 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: -8.835 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -104.631745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.631745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.737668 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -27.075 Base-Backbone interact. energy: -1.441 local terms energy: -37.061966 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -6.485 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -102.133518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.133518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.214015 (E_RNA) where: Base-Base interactions energy: -66.081 where: short stacking energy: -28.204 Base-Backbone interact. energy: -1.845 local terms energy: -34.288042 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -5.510 flat angles C4'-P-C4' energy: -6.149 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -8.577 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -98.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.027912 (E_RNA) where: Base-Base interactions energy: -66.828 where: short stacking energy: -27.452 Base-Backbone interact. energy: -0.528 local terms energy: -31.672406 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -92.412828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.452482 (E_RNA) where: Base-Base interactions energy: -62.433 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.779 local terms energy: -29.240318 where: bonds (distance) C4'-P energy: -6.902 bonds (distance) P-C4' energy: -4.112 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -91.588332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.588332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.637183 (E_RNA) where: Base-Base interactions energy: -58.316 where: short stacking energy: -21.246 Base-Backbone interact. energy: -0.010 local terms energy: -33.311398 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -87.431426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.431426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.528505 (E_RNA) where: Base-Base interactions energy: -63.948 where: short stacking energy: -26.724 Base-Backbone interact. energy: -0.511 local terms energy: -23.070125 where: bonds (distance) C4'-P energy: -0.461 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -4.566 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -108.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.501977 (E_RNA) where: Base-Base interactions energy: -71.680 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.998 local terms energy: -35.823024 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -6.022 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -109.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.926527 (E_RNA) where: Base-Base interactions energy: -69.811 where: short stacking energy: -27.876 Base-Backbone interact. energy: -1.687 local terms energy: -38.428320 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.542 flat angles P-C4'-P energy: -6.765 tors. eta vs tors. theta energy: -7.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -104.722668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.722668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.722668 (E_RNA) where: Base-Base interactions energy: -67.956 where: short stacking energy: -32.392 Base-Backbone interact. energy: -0.006 local terms energy: -36.760148 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -106.094478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.094478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.162113 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -33.437 Base-Backbone interact. energy: -0.807 local terms energy: -32.578190 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -5.417 flat angles C4'-P-C4' energy: -3.536 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -106.300285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.371166 (E_RNA) where: Base-Base interactions energy: -69.865 where: short stacking energy: -30.513 Base-Backbone interact. energy: -0.202 local terms energy: -36.304017 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -104.586631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.586631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.594638 (E_RNA) where: Base-Base interactions energy: -67.883 where: short stacking energy: -30.107 Base-Backbone interact. energy: -1.559 local terms energy: -35.152827 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -7.786 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -7.643 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -94.444790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.444790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.541132 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -26.643 Base-Backbone interact. energy: -0.264 local terms energy: -29.493882 where: bonds (distance) C4'-P energy: -3.229 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -97.485028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.485028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.498419 (E_RNA) where: Base-Base interactions energy: -63.980 where: short stacking energy: -22.548 Base-Backbone interact. energy: -0.660 local terms energy: -32.858265 where: bonds (distance) C4'-P energy: -6.943 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -2.746 tors. eta vs tors. theta energy: -7.133 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -95.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.570914 (E_RNA) where: Base-Base interactions energy: -59.489 where: short stacking energy: -22.919 Base-Backbone interact. energy: -0.012 local terms energy: -36.069714 where: bonds (distance) C4'-P energy: -6.581 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -9.563 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -98.101827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.101827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.194465 (E_RNA) where: Base-Base interactions energy: -66.288 where: short stacking energy: -30.588 Base-Backbone interact. energy: -0.000 local terms energy: -31.905985 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -111.007385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.007385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061701 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.000 local terms energy: -38.088320 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -7.886 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -106.870759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.870759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.870759 (E_RNA) where: Base-Base interactions energy: -68.527 where: short stacking energy: -28.218 Base-Backbone interact. energy: -1.363 local terms energy: -36.981286 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -4.819 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -106.479399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.479399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.499901 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -27.008 Base-Backbone interact. energy: -1.530 local terms energy: -36.347058 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -5.599 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: 4 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -103.004389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.004389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.020020 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.499 local terms energy: -39.154007 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -103.971475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.971475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.991537 (E_RNA) where: Base-Base interactions energy: -70.611 where: short stacking energy: -27.494 Base-Backbone interact. energy: -0.014 local terms energy: -33.366252 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -1.760 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -98.738865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.738865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.901148 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -25.607 Base-Backbone interact. energy: -0.000 local terms energy: -34.579193 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -6.593 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -3.252 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -95.608848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.608848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.654885 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -20.868 Base-Backbone interact. energy: -0.680 local terms energy: -31.369767 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -5.906 flat angles C4'-P-C4' energy: -7.644 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -86.605149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.605149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.641197 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -26.619 Base-Backbone interact. energy: -0.168 local terms energy: -25.369809 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.762 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -97.859680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.859680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.859680 (E_RNA) where: Base-Base interactions energy: -64.541 where: short stacking energy: -29.061 Base-Backbone interact. energy: -0.240 local terms energy: -33.078083 where: bonds (distance) C4'-P energy: -7.208 bonds (distance) P-C4' energy: -6.352 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -2.847 tors. eta vs tors. theta energy: -8.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -88.103461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.103461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127329 (E_RNA) where: Base-Base interactions energy: -58.223 where: short stacking energy: -20.837 Base-Backbone interact. energy: -0.022 local terms energy: -29.881845 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -5.228 flat angles P-C4'-P energy: -1.655 tors. eta vs tors. theta energy: -6.360 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: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -109.091395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.091395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.110125 (E_RNA) where: Base-Base interactions energy: -71.531 where: short stacking energy: -28.938 Base-Backbone interact. energy: -0.646 local terms energy: -36.933767 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.075 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -105.694203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.694203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.694420 (E_RNA) where: Base-Base interactions energy: -73.070 where: short stacking energy: -29.185 Base-Backbone interact. energy: -0.007 local terms energy: -32.617359 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -2.965 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.931342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.991352 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -30.048 Base-Backbone interact. energy: -1.333 local terms energy: -34.937534 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.816 flat angles P-C4'-P energy: -4.033 tors. eta vs tors. theta energy: -6.774 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: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -100.862843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.862843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.902214 (E_RNA) where: Base-Base interactions energy: -67.129 where: short stacking energy: -27.486 Base-Backbone interact. energy: -0.796 local terms energy: -32.977712 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -7.370 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -95.945090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.034257 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -23.769 Base-Backbone interact. energy: -0.123 local terms energy: -33.387102 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -5.460 flat angles P-C4'-P energy: -6.061 tors. eta vs tors. theta energy: -4.535 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: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -99.533757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.533757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.533757 (E_RNA) where: Base-Base interactions energy: -65.771 where: short stacking energy: -27.096 Base-Backbone interact. energy: -0.000 local terms energy: -33.762344 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -5.984 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -4.828 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: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -94.771596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.771596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.035717 (E_RNA) where: Base-Base interactions energy: -59.075 where: short stacking energy: -22.649 Base-Backbone interact. energy: 0.514 local terms energy: -36.475327 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -100.281265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.281265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.285142 (E_RNA) where: Base-Base interactions energy: -69.074 where: short stacking energy: -29.332 Base-Backbone interact. energy: -0.279 local terms energy: -30.931592 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -2.563 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -94.260669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.260669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.291128 (E_RNA) where: Base-Base interactions energy: -63.698 where: short stacking energy: -26.137 Base-Backbone interact. energy: -0.036 local terms energy: -30.556717 where: bonds (distance) C4'-P energy: -4.996 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -4.688 tors. eta vs tors. theta energy: -6.246 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -84.142597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.142597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.142597 (E_RNA) where: Base-Base interactions energy: -56.893 where: short stacking energy: -19.731 Base-Backbone interact. energy: -0.006 local terms energy: -27.243484 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -6.300 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -2.740 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_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: 55 Temperature: 0.900000 Total energy: -108.844277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844277 (E_RNA) where: Base-Base interactions energy: -72.997 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.346 local terms energy: -35.501295 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.102 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -7.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -103.317850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.317850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.317850 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.018 local terms energy: -35.367784 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -4.046 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -103.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.015943 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.104 local terms energy: -34.519451 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -103.032532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.032532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.032532 (E_RNA) where: Base-Base interactions energy: -64.937 where: short stacking energy: -28.528 Base-Backbone interact. energy: -0.001 local terms energy: -38.094743 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -91.407232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.407232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.505369 (E_RNA) where: Base-Base interactions energy: -55.389 where: short stacking energy: -25.326 Base-Backbone interact. energy: -0.000 local terms energy: -36.116429 where: bonds (distance) C4'-P energy: -5.211 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.764 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -98.946512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.946512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.958613 (E_RNA) where: Base-Base interactions energy: -65.802 where: short stacking energy: -26.969 Base-Backbone interact. energy: -0.002 local terms energy: -33.154757 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -7.731 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: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -98.547045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.547045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.547045 (E_RNA) where: Base-Base interactions energy: -70.502 where: short stacking energy: -26.371 Base-Backbone interact. energy: -0.056 local terms energy: -27.988564 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -4.380 flat angles P-C4'-P energy: -0.683 tors. eta vs tors. theta energy: -9.173 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: 8, replica: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -98.579437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.579437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608474 (E_RNA) where: Base-Base interactions energy: -62.538 where: short stacking energy: -26.117 Base-Backbone interact. energy: -0.000 local terms energy: -36.070315 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -6.637 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -5.603 tors. eta vs tors. theta energy: -8.498 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: 55 Temperature: 1.300000 Total energy: -95.168994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.168994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244991 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -22.553 Base-Backbone interact. energy: -1.110 local terms energy: -36.295176 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.673 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -81.366484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.366484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.770704 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -22.860 Base-Backbone interact. energy: -0.007 local terms energy: -31.841447 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -5.948 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -3.474 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: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -111.074287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.074287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.074287 (E_RNA) where: Base-Base interactions energy: -71.944 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.202 local terms energy: -38.927769 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -7.651 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: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -104.387554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.387554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.387554 (E_RNA) where: Base-Base interactions energy: -73.118 where: short stacking energy: -30.850 Base-Backbone interact. energy: -0.748 local terms energy: -30.521486 where: bonds (distance) C4'-P energy: -6.022 bonds (distance) P-C4' energy: -5.411 flat angles C4'-P-C4' energy: -8.087 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -105.746057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.746057 (E_RNA) where: Base-Base interactions energy: -67.758 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.850 local terms energy: -37.138096 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.693 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -102.433380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.433380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.436359 (E_RNA) where: Base-Base interactions energy: -67.778 where: short stacking energy: -26.168 Base-Backbone interact. energy: -0.290 local terms energy: -34.368424 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -6.608 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: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -98.129257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.129257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.278464 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.000 local terms energy: -31.316921 where: bonds (distance) C4'-P energy: -5.733 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -96.504211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.504211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.530755 (E_RNA) where: Base-Base interactions energy: -63.437 where: short stacking energy: -22.422 Base-Backbone interact. energy: -0.051 local terms energy: -33.042982 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -96.546551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.546551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.594553 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -27.226 Base-Backbone interact. energy: -0.403 local terms energy: -31.052523 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -3.486 flat angles P-C4'-P energy: -3.845 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -97.503355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.503355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.627526 (E_RNA) where: Base-Base interactions energy: -66.020 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.001 local terms energy: -31.605729 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -7.753 flat angles C4'-P-C4' energy: -4.385 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -7.233 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -98.524144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.524144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551808 (E_RNA) where: Base-Base interactions energy: -64.620 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.263 local terms energy: -33.668973 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.090 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -3.601 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -80.039499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.039499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.745146 (E_RNA) where: Base-Base interactions energy: -57.409 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.474 local terms energy: -22.862090 where: bonds (distance) C4'-P energy: -4.467 bonds (distance) P-C4' energy: -6.212 flat angles C4'-P-C4' energy: -3.150 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -109.674866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.674866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.754336 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.024 local terms energy: -38.127692 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -8.756 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -108.783505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.797569 (E_RNA) where: Base-Base interactions energy: -70.655 where: short stacking energy: -30.428 Base-Backbone interact. energy: -0.774 local terms energy: -37.368703 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.796 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -8.204 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -106.636832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.636832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.636832 (E_RNA) where: Base-Base interactions energy: -69.483 where: short stacking energy: -31.458 Base-Backbone interact. energy: -0.002 local terms energy: -37.151607 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.797 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -7.875 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: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -104.766169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.766169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.766169 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -28.402 Base-Backbone interact. energy: -1.331 local terms energy: -35.206750 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -105.409940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.409940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.411903 (E_RNA) where: Base-Base interactions energy: -68.681 where: short stacking energy: -28.834 Base-Backbone interact. energy: -0.971 local terms energy: -35.759747 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -99.158003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.158003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.182945 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -27.156 Base-Backbone interact. energy: -0.068 local terms energy: -34.077204 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.079 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -5.688 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -97.838712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.838712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.039261 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -24.653 Base-Backbone interact. energy: -1.334 local terms energy: -33.081297 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -2.457 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -91.895726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.895726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.897686 (E_RNA) where: Base-Base interactions energy: -64.762 where: short stacking energy: -27.704 Base-Backbone interact. energy: -1.933 local terms energy: -25.203393 where: bonds (distance) C4'-P energy: -5.030 bonds (distance) P-C4' energy: -5.352 flat angles C4'-P-C4' energy: -3.567 flat angles P-C4'-P energy: -4.122 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -95.692098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.692098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713577 (E_RNA) where: Base-Base interactions energy: -61.590 where: short stacking energy: -20.265 Base-Backbone interact. energy: -0.593 local terms energy: -33.529831 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.852 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -78.420441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.420441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.830593 (E_RNA) where: Base-Base interactions energy: -55.579 where: short stacking energy: -18.071 Base-Backbone interact. energy: 0.780 local terms energy: -24.032067 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -2.400 tors. eta vs tors. theta energy: -1.211 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -107.624639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.624639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.624639 (E_RNA) where: Base-Base interactions energy: -71.255 where: short stacking energy: -31.749 Base-Backbone interact. energy: -0.002 local terms energy: -36.367342 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -8.264 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -105.669949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.669949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.933328 (E_RNA) where: Base-Base interactions energy: -71.290 where: short stacking energy: -31.865 Base-Backbone interact. energy: -0.031 local terms energy: -34.611832 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -5.258 tors. eta vs tors. theta energy: -7.180 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: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -103.251815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.251815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.290378 (E_RNA) where: Base-Base interactions energy: -68.640 where: short stacking energy: -31.110 Base-Backbone interact. energy: -0.800 local terms energy: -33.850959 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.557 flat angles C4'-P-C4' energy: -6.485 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -105.893123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.906305 (E_RNA) where: Base-Base interactions energy: -66.970 where: short stacking energy: -27.016 Base-Backbone interact. energy: -1.355 local terms energy: -37.580737 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -101.768178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.768178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.771887 (E_RNA) where: Base-Base interactions energy: -63.892 where: short stacking energy: -21.484 Base-Backbone interact. energy: -0.240 local terms energy: -37.639742 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -6.958 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -100.395335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.395335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.395625 (E_RNA) where: Base-Base interactions energy: -68.355 where: short stacking energy: -26.918 Base-Backbone interact. energy: -0.704 local terms energy: -31.336232 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -100.170766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.170766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.218508 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -28.370 Base-Backbone interact. energy: 0.150 local terms energy: -30.742174 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -7.511 flat angles C4'-P-C4' energy: -6.192 flat angles P-C4'-P energy: -4.165 tors. eta vs tors. theta energy: -5.322 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -100.185519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.185519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.197665 (E_RNA) where: Base-Base interactions energy: -67.935 where: short stacking energy: -24.040 Base-Backbone interact. energy: -0.299 local terms energy: -31.963218 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -5.829 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -84.735397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.735397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.805758 (E_RNA) where: Base-Base interactions energy: -56.733 where: short stacking energy: -16.036 Base-Backbone interact. energy: -0.281 local terms energy: -27.792012 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -6.707 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -2.656 tors. eta vs tors. theta energy: -3.633 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: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -94.344493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.344493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.470199 (E_RNA) where: Base-Base interactions energy: -60.574 where: short stacking energy: -20.708 Base-Backbone interact. energy: -0.604 local terms energy: -33.292422 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -8.265 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -3.839 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: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -110.887540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.887540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.894975 (E_RNA) where: Base-Base interactions energy: -72.391 where: short stacking energy: -31.521 Base-Backbone interact. energy: -1.304 local terms energy: -37.200482 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -6.349 tors. eta vs tors. theta energy: -9.179 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -112.224579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.224579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246522 (E_RNA) where: Base-Base interactions energy: -72.064 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.001 local terms energy: -40.181432 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -9.114 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -106.088015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.088015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145583 (E_RNA) where: Base-Base interactions energy: -68.614 where: short stacking energy: -27.301 Base-Backbone interact. energy: -0.483 local terms energy: -37.048914 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -5.709 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.406300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.406300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.434505 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -28.780 Base-Backbone interact. energy: -1.230 local terms energy: -34.754004 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -6.809 flat angles C4'-P-C4' energy: -6.148 flat angles P-C4'-P energy: -7.364 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -98.817541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.817541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.817541 (E_RNA) where: Base-Base interactions energy: -60.888 where: short stacking energy: -22.559 Base-Backbone interact. energy: 0.329 local terms energy: -38.258568 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -102.322068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.322068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.322068 (E_RNA) where: Base-Base interactions energy: -67.017 where: short stacking energy: -27.824 Base-Backbone interact. energy: -1.038 local terms energy: -34.266817 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.575 flat angles P-C4'-P energy: -4.691 tors. eta vs tors. theta energy: -9.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -101.646128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.646128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.770422 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -29.306 Base-Backbone interact. energy: 0.574 local terms energy: -36.201812 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -96.596807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.596807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.596807 (E_RNA) where: Base-Base interactions energy: -66.486 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.634 local terms energy: -29.477408 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -2.723 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -5.410 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.056976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.056976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109536 (E_RNA) where: Base-Base interactions energy: -69.644 where: short stacking energy: -26.446 Base-Backbone interact. energy: -0.001 local terms energy: -24.463952 where: bonds (distance) C4'-P energy: -6.693 bonds (distance) P-C4' energy: -3.152 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -5.202 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: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -95.104587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.104587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.249331 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -20.663 Base-Backbone interact. energy: -0.692 local terms energy: -35.006012 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -103.188831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.188831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.188831 (E_RNA) where: Base-Base interactions energy: -69.515 where: short stacking energy: -30.055 Base-Backbone interact. energy: -1.035 local terms energy: -32.639171 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -5.735 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -109.586928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.586928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.601685 (E_RNA) where: Base-Base interactions energy: -69.838 where: short stacking energy: -30.054 Base-Backbone interact. energy: -0.747 local terms energy: -39.016243 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -107.815611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.815611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.857674 (E_RNA) where: Base-Base interactions energy: -69.867 where: short stacking energy: -28.991 Base-Backbone interact. energy: -1.150 local terms energy: -36.840127 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.147 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -100.638450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.638450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.693700 (E_RNA) where: Base-Base interactions energy: -65.281 where: short stacking energy: -27.196 Base-Backbone interact. energy: -0.722 local terms energy: -34.690622 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -7.743 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -102.682345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.682345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.691018 (E_RNA) where: Base-Base interactions energy: -68.226 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.610 local terms energy: -33.855271 where: bonds (distance) C4'-P energy: -3.952 bonds (distance) P-C4' energy: -7.317 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -104.695171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.695171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.725056 (E_RNA) where: Base-Base interactions energy: -69.129 where: short stacking energy: -27.573 Base-Backbone interact. energy: -0.000 local terms energy: -35.595899 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.113 flat angles C4'-P-C4' energy: -5.081 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -101.393168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.393168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393168 (E_RNA) where: Base-Base interactions energy: -73.178 where: short stacking energy: -28.570 Base-Backbone interact. energy: -0.123 local terms energy: -28.092091 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -6.098 flat angles C4'-P-C4' energy: -7.272 flat angles P-C4'-P energy: -6.197 tors. eta vs tors. theta energy: -3.070 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: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -96.534878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.534878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.534878 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.002 local terms energy: -29.684598 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -4.188 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -98.111155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.111155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.175328 (E_RNA) where: Base-Base interactions energy: -66.418 where: short stacking energy: -27.523 Base-Backbone interact. energy: -1.886 local terms energy: -29.871577 where: bonds (distance) C4'-P energy: -1.916 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.866 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -94.237980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.237980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.237980 (E_RNA) where: Base-Base interactions energy: -62.906 where: short stacking energy: -25.048 Base-Backbone interact. energy: -1.234 local terms energy: -30.097531 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -4.335 flat angles P-C4'-P energy: -4.584 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -108.455149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.455149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.455149 (E_RNA) where: Base-Base interactions energy: -72.900 where: short stacking energy: -30.639 Base-Backbone interact. energy: -0.269 local terms energy: -35.285718 where: bonds (distance) C4'-P energy: -5.842 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.871 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -106.320446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.320446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.327620 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.647 Base-Backbone interact. energy: -1.742 local terms energy: -31.748038 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -6.093 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -5.831 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -101.012968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.012968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.044522 (E_RNA) where: Base-Base interactions energy: -64.542 where: short stacking energy: -26.183 Base-Backbone interact. energy: -1.141 local terms energy: -35.361704 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -6.522 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -103.879731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.889189 (E_RNA) where: Base-Base interactions energy: -68.183 where: short stacking energy: -27.457 Base-Backbone interact. energy: -0.286 local terms energy: -35.419831 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -7.674 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -7.021 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -105.975155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975155 (E_RNA) where: Base-Base interactions energy: -67.376 where: short stacking energy: -30.516 Base-Backbone interact. energy: -0.619 local terms energy: -37.980353 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -7.533 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.167 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -100.736612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814576 (E_RNA) where: Base-Base interactions energy: -67.925 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.022 local terms energy: -32.867884 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -6.100 flat angles C4'-P-C4' energy: -8.571 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -8.319 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -97.744723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.744723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.795353 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -29.694 Base-Backbone interact. energy: -0.038 local terms energy: -31.573250 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -0.380 tors. eta vs tors. theta energy: -7.550 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -93.316935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.316935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382676 (E_RNA) where: Base-Base interactions energy: -63.316 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.001 local terms energy: -30.066090 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -5.839 flat angles C4'-P-C4' energy: -5.179 flat angles P-C4'-P energy: -6.768 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -94.967871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.967871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.026768 (E_RNA) where: Base-Base interactions energy: -64.171 where: short stacking energy: -25.260 Base-Backbone interact. energy: -1.699 local terms energy: -29.156616 where: bonds (distance) C4'-P energy: -3.639 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -6.367 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: 61 Temperature: 1.350000 Total energy: -81.273947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.273947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.407608 (E_RNA) where: Base-Base interactions energy: -60.046 where: short stacking energy: -19.755 Base-Backbone interact. energy: -0.019 local terms energy: -21.342945 where: bonds (distance) C4'-P energy: -4.992 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -4.047 flat angles P-C4'-P energy: -3.217 tors. eta vs tors. theta energy: -2.724 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -106.608458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.608458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.718277 (E_RNA) where: Base-Base interactions energy: -69.848 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.045 local terms energy: -36.825314 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -8.990 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -7.048 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -107.238695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.238695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.262501 (E_RNA) where: Base-Base interactions energy: -70.250 where: short stacking energy: -26.978 Base-Backbone interact. energy: -0.540 local terms energy: -36.471903 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -106.916828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.916828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.916828 (E_RNA) where: Base-Base interactions energy: -69.272 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.018 local terms energy: -37.626270 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -106.538696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.538696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.579732 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -31.686 Base-Backbone interact. energy: -1.144 local terms energy: -36.555146 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.553 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -9.093 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -101.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.031518 (E_RNA) where: Base-Base interactions energy: -62.300 where: short stacking energy: -26.396 Base-Backbone interact. energy: -1.256 local terms energy: -38.475237 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -6.515 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -98.006036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.006036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.024979 (E_RNA) where: Base-Base interactions energy: -67.337 where: short stacking energy: -29.177 Base-Backbone interact. energy: -0.402 local terms energy: -30.286012 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -4.862 flat angles C4'-P-C4' energy: -6.282 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.382307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.382307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.385107 (E_RNA) where: Base-Base interactions energy: -67.437 where: short stacking energy: -25.412 Base-Backbone interact. energy: -0.082 local terms energy: -29.866118 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -2.226 tors. eta vs tors. theta energy: -6.973 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -97.604591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.604591 (E_RNA) where: Base-Base interactions energy: -64.209 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.458 local terms energy: -32.937758 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.554 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -5.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -91.939142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.939142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.939142 (E_RNA) where: Base-Base interactions energy: -57.042 where: short stacking energy: -19.339 Base-Backbone interact. energy: -2.148 local terms energy: -32.750016 where: bonds (distance) C4'-P energy: -5.700 bonds (distance) P-C4' energy: -6.141 flat angles C4'-P-C4' energy: -8.983 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -88.710784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.710784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.724432 (E_RNA) where: Base-Base interactions energy: -58.645 where: short stacking energy: -20.135 Base-Backbone interact. energy: -0.645 local terms energy: -29.433984 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -6.810 flat angles P-C4'-P energy: -3.634 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -109.356242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.364601 (E_RNA) where: Base-Base interactions energy: -73.394 where: short stacking energy: -31.148 Base-Backbone interact. energy: -1.314 local terms energy: -34.657486 where: bonds (distance) C4'-P energy: -6.764 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.659 flat angles P-C4'-P energy: -5.016 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -103.650946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.661275 (E_RNA) where: Base-Base interactions energy: -66.250 where: short stacking energy: -28.197 Base-Backbone interact. energy: -0.239 local terms energy: -37.172075 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -4.664 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -96.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.014710 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.000 local terms energy: -33.331970 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.892 flat angles P-C4'-P energy: -2.663 tors. eta vs tors. theta energy: -7.860 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -100.979263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.979263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.998611 (E_RNA) where: Base-Base interactions energy: -67.718 where: short stacking energy: -26.017 Base-Backbone interact. energy: -0.301 local terms energy: -32.979639 where: bonds (distance) C4'-P energy: -6.081 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -4.172 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -95.041908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.041908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.127122 (E_RNA) where: Base-Base interactions energy: -64.522 where: short stacking energy: -24.282 Base-Backbone interact. energy: 1.124 local terms energy: -31.729120 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -99.382291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.382291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.390200 (E_RNA) where: Base-Base interactions energy: -62.160 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.574 local terms energy: -36.656608 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -9.096 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -98.012616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.012616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.040097 (E_RNA) where: Base-Base interactions energy: -66.279 where: short stacking energy: -27.611 Base-Backbone interact. energy: -0.585 local terms energy: -31.176763 where: bonds (distance) C4'-P energy: -4.408 bonds (distance) P-C4' energy: -5.487 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -5.888 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -96.840707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.840707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.840707 (E_RNA) where: Base-Base interactions energy: -61.238 where: short stacking energy: -19.615 Base-Backbone interact. energy: -0.000 local terms energy: -35.602379 where: bonds (distance) C4'-P energy: -7.647 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -8.494 flat angles P-C4'-P energy: -4.697 tors. eta vs tors. theta energy: -7.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -94.879829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.879829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.052757 (E_RNA) where: Base-Base interactions energy: -67.293 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.015 local terms energy: -27.744190 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -4.406 flat angles C4'-P-C4' energy: -8.844 flat angles P-C4'-P energy: -0.943 tors. eta vs tors. theta energy: -6.327 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -91.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.860375 (E_RNA) where: Base-Base interactions energy: -61.299 where: short stacking energy: -24.346 Base-Backbone interact. energy: -1.058 local terms energy: -29.502873 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -7.110 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -111.248250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.248250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.254594 (E_RNA) where: Base-Base interactions energy: -73.785 where: short stacking energy: -29.283 Base-Backbone interact. energy: -0.441 local terms energy: -37.028158 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -4.890 tors. eta vs tors. theta energy: -9.467 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -106.246889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.246889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.314152 (E_RNA) where: Base-Base interactions energy: -69.396 where: short stacking energy: -30.754 Base-Backbone interact. energy: -0.005 local terms energy: -36.913588 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -104.225984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.225984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.225984 (E_RNA) where: Base-Base interactions energy: -69.427 where: short stacking energy: -26.905 Base-Backbone interact. energy: -1.297 local terms energy: -33.502709 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -7.438 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -104.818362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.818362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.822017 (E_RNA) where: Base-Base interactions energy: -72.736 where: short stacking energy: -30.769 Base-Backbone interact. energy: -0.216 local terms energy: -31.870678 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -7.276 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -99.670268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.670268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.670268 (E_RNA) where: Base-Base interactions energy: -63.370 where: short stacking energy: -24.027 Base-Backbone interact. energy: -0.169 local terms energy: -36.131836 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -3.840 tors. eta vs tors. theta energy: -8.457 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -96.954931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.954931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000760 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -26.769 Base-Backbone interact. energy: -0.031 local terms energy: -29.291805 where: bonds (distance) C4'-P energy: -5.932 bonds (distance) P-C4' energy: -5.766 flat angles C4'-P-C4' energy: -5.542 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -6.464 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -98.350228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.350228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.544664 (E_RNA) where: Base-Base interactions energy: -63.585 where: short stacking energy: -25.969 Base-Backbone interact. energy: -0.000 local terms energy: -34.959225 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.730 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -96.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.707551 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -22.911 Base-Backbone interact. energy: -1.094 local terms energy: -31.067282 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -6.395 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -94.720794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.777604 (E_RNA) where: Base-Base interactions energy: -64.381 where: short stacking energy: -24.300 Base-Backbone interact. energy: -0.622 local terms energy: -29.775060 where: bonds (distance) C4'-P energy: -6.669 bonds (distance) P-C4' energy: -3.698 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -89.284453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.284453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.298912 (E_RNA) where: Base-Base interactions energy: -59.700 where: short stacking energy: -21.244 Base-Backbone interact. energy: -0.003 local terms energy: -29.595958 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.238 flat angles C4'-P-C4' energy: -6.303 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -110.639701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.639701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.669223 (E_RNA) where: Base-Base interactions energy: -71.235 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.001 local terms energy: -39.433732 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.016 flat angles C4'-P-C4' energy: -8.807 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -8.159 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -108.736421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.736421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736421 (E_RNA) where: Base-Base interactions energy: -69.928 where: short stacking energy: -30.940 Base-Backbone interact. energy: -1.333 local terms energy: -37.475806 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -106.035381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.035381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.078361 (E_RNA) where: Base-Base interactions energy: -69.114 where: short stacking energy: -33.865 Base-Backbone interact. energy: 0.187 local terms energy: -37.150735 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -4.611 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -101.967157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.967157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.995094 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -28.290 Base-Backbone interact. energy: -1.032 local terms energy: -34.712607 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -5.721 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: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -104.252543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.252543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.298075 (E_RNA) where: Base-Base interactions energy: -69.275 where: short stacking energy: -30.183 Base-Backbone interact. energy: -0.002 local terms energy: -35.021420 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -3.496 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -102.331983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.331983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.469947 (E_RNA) where: Base-Base interactions energy: -65.141 where: short stacking energy: -24.154 Base-Backbone interact. energy: -0.038 local terms energy: -37.291231 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -3.653 tors. eta vs tors. theta energy: -9.029 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: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -98.654268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.654268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.692516 (E_RNA) where: Base-Base interactions energy: -67.102 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.605 local terms energy: -30.985238 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -6.084 flat angles C4'-P-C4' energy: -6.319 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -6.173 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -100.075331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.075331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.075331 (E_RNA) where: Base-Base interactions energy: -67.244 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.644 local terms energy: -32.187067 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -2.057 tors. eta vs tors. theta energy: -6.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -98.884959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.884959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.924031 (E_RNA) where: Base-Base interactions energy: -64.537 where: short stacking energy: -22.307 Base-Backbone interact. energy: -0.627 local terms energy: -33.760162 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -90.816412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.816412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093804 (E_RNA) where: Base-Base interactions energy: -57.860 where: short stacking energy: -20.843 Base-Backbone interact. energy: -0.077 local terms energy: -33.156937 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -5.499 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -108.007264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.007264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.031907 (E_RNA) where: Base-Base interactions energy: -69.470 where: short stacking energy: -30.444 Base-Backbone interact. energy: -0.249 local terms energy: -38.312969 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -8.870 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -106.135414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.135414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.213396 (E_RNA) where: Base-Base interactions energy: -69.653 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.000 local terms energy: -36.560575 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.858 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -107.082108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.082108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.082108 (E_RNA) where: Base-Base interactions energy: -74.653 where: short stacking energy: -32.250 Base-Backbone interact. energy: -1.334 local terms energy: -31.094958 where: bonds (distance) C4'-P energy: -4.773 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -5.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -103.371688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.371688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.528049 (E_RNA) where: Base-Base interactions energy: -69.494 where: short stacking energy: -28.615 Base-Backbone interact. energy: -2.099 local terms energy: -31.935456 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -3.799 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -102.281567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.281567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.317453 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -24.049 Base-Backbone interact. energy: -1.231 local terms energy: -35.630910 where: bonds (distance) C4'-P energy: -5.490 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -5.724 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: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -99.392897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.392897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.426637 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -28.593 Base-Backbone interact. energy: -0.001 local terms energy: -32.402990 where: bonds (distance) C4'-P energy: -3.672 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -97.040391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.040391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.042082 (E_RNA) where: Base-Base interactions energy: -63.659 where: short stacking energy: -28.326 Base-Backbone interact. energy: -0.314 local terms energy: -33.069787 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -5.005 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -99.950624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.950624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.961285 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -29.363 Base-Backbone interact. energy: -0.262 local terms energy: -28.129142 where: bonds (distance) C4'-P energy: -5.886 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -1.747 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -9.430 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: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -99.622542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.622542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658268 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -26.523 Base-Backbone interact. energy: -0.575 local terms energy: -32.664297 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -5.187 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -6.149 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -91.369011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.369011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.369011 (E_RNA) where: Base-Base interactions energy: -64.610 where: short stacking energy: -27.953 Base-Backbone interact. energy: -0.588 local terms energy: -26.170719 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -4.390 flat angles P-C4'-P energy: -1.805 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -110.473580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.473580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517305 (E_RNA) where: Base-Base interactions energy: -74.744 where: short stacking energy: -29.709 Base-Backbone interact. energy: -1.081 local terms energy: -34.691939 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -6.917 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -6.274 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -108.692990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.692990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.692990 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -28.500 Base-Backbone interact. energy: -1.078 local terms energy: -39.068888 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -7.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -105.076937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.081985 (E_RNA) where: Base-Base interactions energy: -71.062 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.125 local terms energy: -33.894976 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -5.480 flat angles C4'-P-C4' energy: -7.394 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -9.325 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: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -104.153906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.617230 (E_RNA) where: Base-Base interactions energy: -65.154 where: short stacking energy: -26.811 Base-Backbone interact. energy: -1.608 local terms energy: -37.854959 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -100.971695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.971695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002073 (E_RNA) where: Base-Base interactions energy: -66.122 where: short stacking energy: -25.282 Base-Backbone interact. energy: -0.603 local terms energy: -34.276873 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -4.859 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -99.377062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.377062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.381152 (E_RNA) where: Base-Base interactions energy: -68.338 where: short stacking energy: -27.239 Base-Backbone interact. energy: -1.817 local terms energy: -29.225839 where: bonds (distance) C4'-P energy: -4.197 bonds (distance) P-C4' energy: -4.122 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -6.880 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: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -99.692832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.692832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.757515 (E_RNA) where: Base-Base interactions energy: -63.619 where: short stacking energy: -23.696 Base-Backbone interact. energy: -1.632 local terms energy: -34.507366 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -5.437 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -7.875 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: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -92.197197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.197197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.216265 (E_RNA) where: Base-Base interactions energy: -60.481 where: short stacking energy: -21.231 Base-Backbone interact. energy: -1.917 local terms energy: -29.818074 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -5.631 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -95.341495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.341495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.440585 (E_RNA) where: Base-Base interactions energy: -62.938 where: short stacking energy: -28.540 Base-Backbone interact. energy: -1.683 local terms energy: -30.819214 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -5.488 flat angles C4'-P-C4' energy: -6.477 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -88.291746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345423 (E_RNA) where: Base-Base interactions energy: -60.328 where: short stacking energy: -25.747 Base-Backbone interact. energy: -0.009 local terms energy: -28.009067 where: bonds (distance) C4'-P energy: -4.019 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -5.473 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -3.846 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -109.018761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.018761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.032631 (E_RNA) where: Base-Base interactions energy: -75.376 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.426 local terms energy: -33.231140 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -6.666 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -102.520001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.520001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.532621 (E_RNA) where: Base-Base interactions energy: -69.312 where: short stacking energy: -24.860 Base-Backbone interact. energy: -0.264 local terms energy: -32.955990 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -4.194 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -103.061071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.061071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.063157 (E_RNA) where: Base-Base interactions energy: -68.677 where: short stacking energy: -28.294 Base-Backbone interact. energy: -0.001 local terms energy: -34.384741 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.046 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -6.586 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: 68 Temperature: 1.050000 Total energy: -107.882327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.882327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.914963 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -29.395 Base-Backbone interact. energy: -0.367 local terms energy: -37.872929 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -103.652190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.652190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.738684 (E_RNA) where: Base-Base interactions energy: -65.201 where: short stacking energy: -27.053 Base-Backbone interact. energy: -1.183 local terms energy: -37.354229 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: -7.022 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: 10 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -96.017784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.037527 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -27.417 Base-Backbone interact. energy: -0.092 local terms energy: -26.845031 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -3.668 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -5.178 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -94.310685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.310685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.411323 (E_RNA) where: Base-Base interactions energy: -61.088 where: short stacking energy: -25.523 Base-Backbone interact. energy: -0.047 local terms energy: -33.275736 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.150 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -89.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.035515 (E_RNA) where: Base-Base interactions energy: -65.293 where: short stacking energy: -28.175 Base-Backbone interact. energy: -1.410 local terms energy: -23.331659 where: bonds (distance) C4'-P energy: -3.399 bonds (distance) P-C4' energy: -4.477 flat angles C4'-P-C4' energy: -3.552 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -7.311 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: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -92.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.022827 (E_RNA) where: Base-Base interactions energy: -65.957 where: short stacking energy: -25.948 Base-Backbone interact. energy: -0.479 local terms energy: -26.587364 where: bonds (distance) C4'-P energy: -5.348 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -2.956 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -6.320 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -91.131537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.131537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.406763 (E_RNA) where: Base-Base interactions energy: -62.240 where: short stacking energy: -26.074 Base-Backbone interact. energy: -0.002 local terms energy: -29.165043 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -4.595 flat angles C4'-P-C4' energy: -4.047 flat angles P-C4'-P energy: -6.008 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -108.648689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.648689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.648689 (E_RNA) where: Base-Base interactions energy: -72.285 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.373 local terms energy: -35.990947 where: bonds (distance) C4'-P energy: -6.972 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -9.224 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -105.875232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875232 (E_RNA) where: Base-Base interactions energy: -73.296 where: short stacking energy: -29.305 Base-Backbone interact. energy: -0.161 local terms energy: -32.418064 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -4.985 flat angles C4'-P-C4' energy: -7.100 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -102.252132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.252132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.252132 (E_RNA) where: Base-Base interactions energy: -61.666 where: short stacking energy: -22.417 Base-Backbone interact. energy: -0.466 local terms energy: -40.119938 where: bonds (distance) C4'-P energy: -6.910 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -101.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334428 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -27.474 Base-Backbone interact. energy: -0.554 local terms energy: -34.659459 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -100.958899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.958899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.966139 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.024 local terms energy: -31.860645 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.045 flat angles P-C4'-P energy: -2.896 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -103.879759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.879759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.880258 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.707 local terms energy: -30.916049 where: bonds (distance) C4'-P energy: -3.559 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -8.482 flat angles P-C4'-P energy: -3.127 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -95.056565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.056565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.069617 (E_RNA) where: Base-Base interactions energy: -65.128 where: short stacking energy: -26.659 Base-Backbone interact. energy: 0.112 local terms energy: -30.053885 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -0.344 tors. eta vs tors. theta energy: -6.504 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -100.112469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.112469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.141688 (E_RNA) where: Base-Base interactions energy: -67.345 where: short stacking energy: -24.763 Base-Backbone interact. energy: -0.001 local terms energy: -32.795908 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.813 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -84.601836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.601836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.775232 (E_RNA) where: Base-Base interactions energy: -56.949 where: short stacking energy: -20.686 Base-Backbone interact. energy: -0.003 local terms energy: -27.822505 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.411 flat angles C4'-P-C4' energy: -4.051 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -91.549733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.549733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.686828 (E_RNA) where: Base-Base interactions energy: -58.104 where: short stacking energy: -21.701 Base-Backbone interact. energy: -0.606 local terms energy: -32.976986 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -4.368 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -7.962 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -110.797326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.976296 (E_RNA) where: Base-Base interactions energy: -71.650 where: short stacking energy: -29.841 Base-Backbone interact. energy: -0.587 local terms energy: -38.739095 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -8.345 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -106.150690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.150690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.339719 (E_RNA) where: Base-Base interactions energy: -67.954 where: short stacking energy: -29.008 Base-Backbone interact. energy: -1.382 local terms energy: -37.003742 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.611 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -102.400987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400987 (E_RNA) where: Base-Base interactions energy: -67.134 where: short stacking energy: -23.762 Base-Backbone interact. energy: -2.112 local terms energy: -33.154524 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -5.050 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -8.312 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -104.871297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.871297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.895136 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -31.376 Base-Backbone interact. energy: -0.004 local terms energy: -35.058522 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.154 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -106.525984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.525984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.547740 (E_RNA) where: Base-Base interactions energy: -68.800 where: short stacking energy: -28.982 Base-Backbone interact. energy: -1.103 local terms energy: -36.645173 where: bonds (distance) C4'-P energy: -6.955 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -6.045 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -96.286690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.286690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.297255 (E_RNA) where: Base-Base interactions energy: -64.456 where: short stacking energy: -24.754 Base-Backbone interact. energy: -0.028 local terms energy: -31.813026 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -5.992 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -96.376978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.376978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.420206 (E_RNA) where: Base-Base interactions energy: -65.354 where: short stacking energy: -24.496 Base-Backbone interact. energy: 0.719 local terms energy: -31.785080 where: bonds (distance) C4'-P energy: -6.326 bonds (distance) P-C4' energy: -7.280 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -1.485 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -87.401223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.401223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.458779 (E_RNA) where: Base-Base interactions energy: -61.303 where: short stacking energy: -25.966 Base-Backbone interact. energy: -0.119 local terms energy: -26.037502 where: bonds (distance) C4'-P energy: -5.382 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -95.355225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.355225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355225 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -26.673 Base-Backbone interact. energy: -0.040 local terms energy: -26.401781 where: bonds (distance) C4'-P energy: -2.743 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -5.762 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -93.694365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.694365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.772434 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -19.368 Base-Backbone interact. energy: -0.379 local terms energy: -35.844820 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -109.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.419948 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -31.447 Base-Backbone interact. energy: -0.174 local terms energy: -38.443781 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -5.731 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -107.219789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.219789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.219789 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -27.447 Base-Backbone interact. energy: -0.718 local terms energy: -35.872089 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -103.725716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.725716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.029210 (E_RNA) where: Base-Base interactions energy: -67.553 where: short stacking energy: -27.730 Base-Backbone interact. energy: -0.597 local terms energy: -35.878469 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -101.052137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.052137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.052137 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -28.242 Base-Backbone interact. energy: -0.027 local terms energy: -34.594148 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -3.476 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -104.794830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.794830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.794830 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -26.866 Base-Backbone interact. energy: -1.742 local terms energy: -34.614659 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -5.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -95.361724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.361724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.364796 (E_RNA) where: Base-Base interactions energy: -61.047 where: short stacking energy: -28.477 Base-Backbone interact. energy: -2.129 local terms energy: -32.188628 where: bonds (distance) C4'-P energy: -7.306 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: -4.573 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.025538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.025538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.031039 (E_RNA) where: Base-Base interactions energy: -68.673 where: short stacking energy: -27.180 Base-Backbone interact. energy: -0.002 local terms energy: -32.356520 where: bonds (distance) C4'-P energy: -4.558 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -4.827 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: 71 Temperature: 1.250000 Total energy: -102.127108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.127108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.237853 (E_RNA) where: Base-Base interactions energy: -66.044 where: short stacking energy: -24.598 Base-Backbone interact. energy: 0.241 local terms energy: -36.434089 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -88.469799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.469799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.473968 (E_RNA) where: Base-Base interactions energy: -59.678 where: short stacking energy: -26.671 Base-Backbone interact. energy: -0.000 local terms energy: -28.795684 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -2.555 flat angles P-C4'-P energy: -5.659 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -86.557339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.557339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.896872 (E_RNA) where: Base-Base interactions energy: -51.419 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.679 local terms energy: -34.798669 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.340 (S_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: 72 Temperature: 0.900000 Total energy: -110.395114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.395114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.434131 (E_RNA) where: Base-Base interactions energy: -72.324 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.000 local terms energy: -38.109716 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -8.127 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -106.292121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.292121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.300952 (E_RNA) where: Base-Base interactions energy: -71.631 where: short stacking energy: -27.753 Base-Backbone interact. energy: -0.632 local terms energy: -34.037880 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -8.517 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -106.867333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.867333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.139217 (E_RNA) where: Base-Base interactions energy: -72.256 where: short stacking energy: -31.771 Base-Backbone interact. energy: -1.192 local terms energy: -33.691855 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -6.250 flat angles C4'-P-C4' energy: -6.945 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -106.343798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.343798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386723 (E_RNA) where: Base-Base interactions energy: -68.436 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.584 local terms energy: -37.367150 where: bonds (distance) C4'-P energy: -7.646 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -5.523 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -101.487104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.487104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.487104 (E_RNA) where: Base-Base interactions energy: -71.822 where: short stacking energy: -29.084 Base-Backbone interact. energy: -0.536 local terms energy: -29.129504 where: bonds (distance) C4'-P energy: -4.587 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: -6.392 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: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -101.783398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.783398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.856804 (E_RNA) where: Base-Base interactions energy: -69.226 where: short stacking energy: -26.870 Base-Backbone interact. energy: -1.198 local terms energy: -31.433006 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -7.671 flat angles C4'-P-C4' energy: -8.656 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -101.873064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.873064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.973001 (E_RNA) where: Base-Base interactions energy: -67.342 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.001 local terms energy: -34.630775 where: bonds (distance) C4'-P energy: -5.514 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -95.587685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.587685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.641137 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -26.658 Base-Backbone interact. energy: -0.000 local terms energy: -30.676978 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -6.273 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -90.540622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.540622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.540622 (E_RNA) where: Base-Base interactions energy: -54.104 where: short stacking energy: -19.403 Base-Backbone interact. energy: -0.433 local terms energy: -36.003528 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.690 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -90.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.294418 (E_RNA) where: Base-Base interactions energy: -57.111 where: short stacking energy: -22.191 Base-Backbone interact. energy: -0.027 local terms energy: -33.156361 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -113.619116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.619116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.619116 (E_RNA) where: Base-Base interactions energy: -72.634 where: short stacking energy: -29.149 Base-Backbone interact. energy: -1.052 local terms energy: -39.933777 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -107.055559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.055559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.055582 (E_RNA) where: Base-Base interactions energy: -71.411 where: short stacking energy: -28.021 Base-Backbone interact. energy: -0.419 local terms energy: -35.226361 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.274 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -103.605567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.605567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720479 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.779 local terms energy: -35.168467 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -6.741 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -7.990 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -104.325720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.325720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344605 (E_RNA) where: Base-Base interactions energy: -68.930 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.010 local terms energy: -35.404432 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -7.494 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -103.206823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.206823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.262565 (E_RNA) where: Base-Base interactions energy: -66.871 where: short stacking energy: -27.050 Base-Backbone interact. energy: -0.512 local terms energy: -35.878957 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -7.825 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: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -98.213431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.213431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.232707 (E_RNA) where: Base-Base interactions energy: -67.121 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.041 local terms energy: -31.069932 where: bonds (distance) C4'-P energy: -5.857 bonds (distance) P-C4' energy: -5.302 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -5.116 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -94.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.253250 (E_RNA) where: Base-Base interactions energy: -60.240 where: short stacking energy: -21.215 Base-Backbone interact. energy: -0.771 local terms energy: -33.242361 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -97.058217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.058217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.058217 (E_RNA) where: Base-Base interactions energy: -62.437 where: short stacking energy: -23.999 Base-Backbone interact. energy: -0.707 local terms energy: -33.913772 where: bonds (distance) C4'-P energy: -5.589 bonds (distance) P-C4' energy: -5.238 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -102.526534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.526534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.597592 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -29.486 Base-Backbone interact. energy: -0.023 local terms energy: -30.049839 where: bonds (distance) C4'-P energy: -6.022 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -0.004 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -95.517425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.517425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532479 (E_RNA) where: Base-Base interactions energy: -62.681 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.000 local terms energy: -32.851017 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -5.463 flat angles C4'-P-C4' energy: -8.204 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -8.009 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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -107.978955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.978955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.987288 (E_RNA) where: Base-Base interactions energy: -69.739 where: short stacking energy: -27.108 Base-Backbone interact. energy: -0.004 local terms energy: -38.244292 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -8.294 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -104.983322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.983322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.983322 (E_RNA) where: Base-Base interactions energy: -71.129 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.033 local terms energy: -33.820503 where: bonds (distance) C4'-P energy: -6.351 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -105.242443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.242443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268569 (E_RNA) where: Base-Base interactions energy: -71.658 where: short stacking energy: -28.133 Base-Backbone interact. energy: -0.876 local terms energy: -32.734881 where: bonds (distance) C4'-P energy: -5.353 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.649 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -106.431686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.431686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.431686 (E_RNA) where: Base-Base interactions energy: -71.608 where: short stacking energy: -34.462 Base-Backbone interact. energy: -0.282 local terms energy: -34.541052 where: bonds (distance) C4'-P energy: -6.085 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -98.698214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.698214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.717362 (E_RNA) where: Base-Base interactions energy: -63.256 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.907 local terms energy: -34.554439 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -97.350242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.350242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.426598 (E_RNA) where: Base-Base interactions energy: -64.497 where: short stacking energy: -27.360 Base-Backbone interact. energy: -1.193 local terms energy: -31.736027 where: bonds (distance) C4'-P energy: -5.125 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -5.197 flat angles P-C4'-P energy: -5.625 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -97.211372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.211372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.211372 (E_RNA) where: Base-Base interactions energy: -66.036 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.288 local terms energy: -30.888027 where: bonds (distance) C4'-P energy: -4.578 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -6.260 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: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -96.777058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.777058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.825783 (E_RNA) where: Base-Base interactions energy: -69.045 where: short stacking energy: -29.676 Base-Backbone interact. energy: -0.579 local terms energy: -27.201879 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -7.575 flat angles C4'-P-C4' energy: -5.759 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -89.531252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.531252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.615880 (E_RNA) where: Base-Base interactions energy: -59.953 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.001 local terms energy: -29.661786 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -2.472 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -86.503255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.503255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.539885 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -15.920 Base-Backbone interact. energy: -0.124 local terms energy: -29.634352 where: bonds (distance) C4'-P energy: -6.322 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -6.937 flat angles P-C4'-P energy: -3.152 tors. eta vs tors. theta energy: -5.210 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -108.439775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.439775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.469724 (E_RNA) where: Base-Base interactions energy: -70.123 where: short stacking energy: -28.268 Base-Backbone interact. energy: -1.549 local terms energy: -36.797797 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -8.171 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -107.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.626042 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -27.387 Base-Backbone interact. energy: -0.313 local terms energy: -39.496602 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -105.652482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.652482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.652482 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -30.248 Base-Backbone interact. energy: -0.963 local terms energy: -34.616209 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -6.752 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -6.768 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -103.684484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.684484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.684484 (E_RNA) where: Base-Base interactions energy: -69.528 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.016 local terms energy: -34.140458 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -6.724 flat angles C4'-P-C4' energy: -8.818 flat angles P-C4'-P energy: -2.015 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -101.250437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.250437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.586295 (E_RNA) where: Base-Base interactions energy: -63.633 where: short stacking energy: -28.717 Base-Backbone interact. energy: -1.338 local terms energy: -36.614833 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -97.928493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.928493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.038933 (E_RNA) where: Base-Base interactions energy: -62.288 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.052 local terms energy: -35.698792 where: bonds (distance) C4'-P energy: -7.853 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -6.876 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: 75 Temperature: 1.200000 Total energy: -98.534179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.534179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.702848 (E_RNA) where: Base-Base interactions energy: -65.590 where: short stacking energy: -26.017 Base-Backbone interact. energy: -1.482 local terms energy: -31.630991 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -5.910 flat angles C4'-P-C4' energy: -8.212 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -97.642098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.642098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.730385 (E_RNA) where: Base-Base interactions energy: -65.146 where: short stacking energy: -20.996 Base-Backbone interact. energy: 0.016 local terms energy: -32.600106 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -3.166 tors. eta vs tors. theta energy: -6.674 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: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -92.670572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.670572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.714650 (E_RNA) where: Base-Base interactions energy: -60.412 where: short stacking energy: -23.231 Base-Backbone interact. energy: -0.000 local terms energy: -32.302332 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -6.861 flat angles C4'-P-C4' energy: -7.545 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -6.637 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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.384038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.384038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.563922 (E_RNA) where: Base-Base interactions energy: -56.451 where: short stacking energy: -18.520 Base-Backbone interact. energy: -0.672 local terms energy: -29.440604 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -1.841 tors. eta vs tors. theta energy: -5.795 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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -106.746577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.746577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.823717 (E_RNA) where: Base-Base interactions energy: -73.330 where: short stacking energy: -29.797 Base-Backbone interact. energy: -0.651 local terms energy: -32.842961 where: bonds (distance) C4'-P energy: -9.277 bonds (distance) P-C4' energy: -5.809 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.396 tors. eta vs tors. theta energy: -9.112 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -103.967633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.967633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.967633 (E_RNA) where: Base-Base interactions energy: -68.353 where: short stacking energy: -26.748 Base-Backbone interact. energy: -1.660 local terms energy: -33.954897 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -3.704 tors. eta vs tors. theta energy: -4.875 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: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -107.323115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.366828 (E_RNA) where: Base-Base interactions energy: -71.032 where: short stacking energy: -26.163 Base-Backbone interact. energy: -1.531 local terms energy: -34.803816 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -105.083638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.083638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.083638 (E_RNA) where: Base-Base interactions energy: -69.978 where: short stacking energy: -29.224 Base-Backbone interact. energy: -0.389 local terms energy: -34.716756 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -3.543 tors. eta vs tors. theta energy: -9.187 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -99.295100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.295100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.434606 (E_RNA) where: Base-Base interactions energy: -68.910 where: short stacking energy: -27.541 Base-Backbone interact. energy: -0.421 local terms energy: -30.103909 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -6.745 flat angles C4'-P-C4' energy: -6.055 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -5.482 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: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -98.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.468076 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -29.428 Base-Backbone interact. energy: 0.259 local terms energy: -37.776917 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -7.214 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: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -92.655302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.655302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.708797 (E_RNA) where: Base-Base interactions energy: -60.704 where: short stacking energy: -21.049 Base-Backbone interact. energy: -0.007 local terms energy: -31.997967 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -6.685 flat angles C4'-P-C4' energy: -6.872 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -99.724928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.724928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.935930 (E_RNA) where: Base-Base interactions energy: -63.358 where: short stacking energy: -22.033 Base-Backbone interact. energy: -0.246 local terms energy: -36.331444 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -93.215209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.215209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.326281 (E_RNA) where: Base-Base interactions energy: -63.700 where: short stacking energy: -26.394 Base-Backbone interact. energy: -0.013 local terms energy: -29.613757 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -4.697 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -5.268 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -93.225682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.225682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.280578 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -21.546 Base-Backbone interact. energy: -0.637 local terms energy: -34.355578 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -110.734031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.734031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.734031 (E_RNA) where: Base-Base interactions energy: -71.268 where: short stacking energy: -29.091 Base-Backbone interact. energy: -1.554 local terms energy: -37.912889 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -4.207 tors. eta vs tors. theta energy: -7.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -109.481879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.481879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.666355 (E_RNA) where: Base-Base interactions energy: -73.402 where: short stacking energy: -31.087 Base-Backbone interact. energy: 0.188 local terms energy: -36.452382 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.404 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -102.505793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.505793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.514969 (E_RNA) where: Base-Base interactions energy: -72.518 where: short stacking energy: -29.893 Base-Backbone interact. energy: -0.434 local terms energy: -29.563304 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -5.678 flat angles C4'-P-C4' energy: -5.822 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -8.249 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -103.026557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.026557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.207621 (E_RNA) where: Base-Base interactions energy: -64.905 where: short stacking energy: -29.155 Base-Backbone interact. energy: -0.012 local terms energy: -38.290253 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -103.306240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.306240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.391941 (E_RNA) where: Base-Base interactions energy: -71.118 where: short stacking energy: -29.209 Base-Backbone interact. energy: -0.701 local terms energy: -31.572560 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -3.277 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -9.560 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -99.595034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.595034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.653858 (E_RNA) where: Base-Base interactions energy: -67.138 where: short stacking energy: -28.861 Base-Backbone interact. energy: -0.006 local terms energy: -32.509996 where: bonds (distance) C4'-P energy: -7.940 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -4.995 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -95.586762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.586762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.660778 (E_RNA) where: Base-Base interactions energy: -60.557 where: short stacking energy: -26.419 Base-Backbone interact. energy: -0.479 local terms energy: -34.624352 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -96.880742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.880742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.941964 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.007 local terms energy: -30.774108 where: bonds (distance) C4'-P energy: -2.214 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -97.685777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.685777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.685777 (E_RNA) where: Base-Base interactions energy: -64.164 where: short stacking energy: -26.218 Base-Backbone interact. energy: 0.111 local terms energy: -33.632873 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -90.459126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.459126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.468102 (E_RNA) where: Base-Base interactions energy: -59.648 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.000 local terms energy: -30.819713 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -5.428 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -5.771 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: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -109.201168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.201168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.201168 (E_RNA) where: Base-Base interactions energy: -69.125 where: short stacking energy: -28.959 Base-Backbone interact. energy: -1.667 local terms energy: -38.409161 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.126 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -110.730046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.730046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.730046 (E_RNA) where: Base-Base interactions energy: -74.121 where: short stacking energy: -30.270 Base-Backbone interact. energy: -1.371 local terms energy: -35.238573 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.062 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -6.592 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: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -101.686300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.686300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.686300 (E_RNA) where: Base-Base interactions energy: -66.685 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.010 local terms energy: -34.991734 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -4.728 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -103.475516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.475516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.475516 (E_RNA) where: Base-Base interactions energy: -71.343 where: short stacking energy: -27.917 Base-Backbone interact. energy: -1.046 local terms energy: -31.086526 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -5.593 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -102.220864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.220864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.220864 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.360 local terms energy: -36.284601 where: bonds (distance) C4'-P energy: -6.963 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -6.277 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -100.644815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.644815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.644815 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -29.845 Base-Backbone interact. energy: -1.042 local terms energy: -30.279609 where: bonds (distance) C4'-P energy: -5.625 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -5.971 flat angles P-C4'-P energy: -3.378 tors. eta vs tors. theta energy: -8.016 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -96.294968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.294968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.468576 (E_RNA) where: Base-Base interactions energy: -61.142 where: short stacking energy: -21.794 Base-Backbone interact. energy: -0.410 local terms energy: -34.915971 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.684 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.656 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -98.413700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.413700 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -23.108 Base-Backbone interact. energy: -1.567 local terms energy: -32.584649 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -5.692 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.075 tors. eta vs tors. theta energy: -6.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -95.791451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.791451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.791451 (E_RNA) where: Base-Base interactions energy: -64.321 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.240 local terms energy: -31.230229 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -4.983 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -89.672452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.672452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.686187 (E_RNA) where: Base-Base interactions energy: -57.739 where: short stacking energy: -21.731 Base-Backbone interact. energy: -1.006 local terms energy: -30.941071 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.769 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -110.365899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.397520 (E_RNA) where: Base-Base interactions energy: -72.054 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.418 local terms energy: -37.925859 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -8.088 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -105.381122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.381122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.381122 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -27.461 Base-Backbone interact. energy: -1.577 local terms energy: -34.513695 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -4.181 flat angles P-C4'-P energy: -4.495 tors. eta vs tors. theta energy: -7.584 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: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -106.534960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.534960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.534960 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -28.063 Base-Backbone interact. energy: -1.218 local terms energy: -36.145018 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -6.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -105.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.053470 (E_RNA) where: Base-Base interactions energy: -68.823 where: short stacking energy: -27.289 Base-Backbone interact. energy: -0.066 local terms energy: -36.163797 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -106.122415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.122415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.200553 (E_RNA) where: Base-Base interactions energy: -67.803 where: short stacking energy: -26.551 Base-Backbone interact. energy: -0.001 local terms energy: -38.396838 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.965 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -8.265 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -100.285976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.285976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.285976 (E_RNA) where: Base-Base interactions energy: -66.680 where: short stacking energy: -22.958 Base-Backbone interact. energy: -0.085 local terms energy: -33.521616 where: bonds (distance) C4'-P energy: -5.635 bonds (distance) P-C4' energy: -7.477 flat angles C4'-P-C4' energy: -7.728 flat angles P-C4'-P energy: -4.603 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: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -98.527316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.527316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.549312 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -24.833 Base-Backbone interact. energy: -0.626 local terms energy: -32.790422 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.986 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -91.718449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.718449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.792438 (E_RNA) where: Base-Base interactions energy: -59.074 where: short stacking energy: -25.521 Base-Backbone interact. energy: -1.673 local terms energy: -31.045101 where: bonds (distance) C4'-P energy: -3.845 bonds (distance) P-C4' energy: -5.419 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -93.987530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.987530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.189390 (E_RNA) where: Base-Base interactions energy: -65.013 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.000 local terms energy: -29.176482 where: bonds (distance) C4'-P energy: -2.194 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -5.256 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -92.703134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.703134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.727215 (E_RNA) where: Base-Base interactions energy: -62.577 where: short stacking energy: -26.708 Base-Backbone interact. energy: -0.126 local terms energy: -30.023823 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -1.058 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -108.396631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.396631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.396631 (E_RNA) where: Base-Base interactions energy: -73.391 where: short stacking energy: -32.883 Base-Backbone interact. energy: -1.336 local terms energy: -33.670398 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -5.892 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -104.573946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.573946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.625682 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -30.889 Base-Backbone interact. energy: -1.122 local terms energy: -34.239377 where: bonds (distance) C4'-P energy: -5.468 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -4.874 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -104.210329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.210329 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -27.143 Base-Backbone interact. energy: -1.482 local terms energy: -34.109549 where: bonds (distance) C4'-P energy: -7.700 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -106.114458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.114458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.153787 (E_RNA) where: Base-Base interactions energy: -71.040 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.899 local terms energy: -34.214608 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -2.628 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -98.293583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.293583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.293583 (E_RNA) where: Base-Base interactions energy: -66.667 where: short stacking energy: -23.806 Base-Backbone interact. energy: -0.000 local terms energy: -31.626257 where: bonds (distance) C4'-P energy: -8.830 bonds (distance) P-C4' energy: -4.167 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -99.911649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.911649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.911649 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -26.351 Base-Backbone interact. energy: -1.241 local terms energy: -31.402369 where: bonds (distance) C4'-P energy: -6.761 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.630 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -7.237 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: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -98.316860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.316860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.351445 (E_RNA) where: Base-Base interactions energy: -62.785 where: short stacking energy: -20.847 Base-Backbone interact. energy: -0.117 local terms energy: -35.448822 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.960 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -6.418 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -92.494751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.494751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.494751 (E_RNA) where: Base-Base interactions energy: -64.540 where: short stacking energy: -24.425 Base-Backbone interact. energy: -0.714 local terms energy: -27.241057 where: bonds (distance) C4'-P energy: -5.588 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.214 flat angles P-C4'-P energy: -3.356 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -95.522583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.522583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.690346 (E_RNA) where: Base-Base interactions energy: -61.274 where: short stacking energy: -22.066 Base-Backbone interact. energy: -0.339 local terms energy: -34.077797 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.431 flat angles P-C4'-P energy: -2.599 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -94.093116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093116 (E_RNA) where: Base-Base interactions energy: -61.889 where: short stacking energy: -22.755 Base-Backbone interact. energy: -0.039 local terms energy: -32.164739 where: bonds (distance) C4'-P energy: -5.365 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.035 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -105.843061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.843061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850004 (E_RNA) where: Base-Base interactions energy: -67.290 where: short stacking energy: -24.939 Base-Backbone interact. energy: -0.929 local terms energy: -37.631397 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -8.854 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -107.806167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.806167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.811547 (E_RNA) where: Base-Base interactions energy: -68.759 where: short stacking energy: -30.721 Base-Backbone interact. energy: -1.386 local terms energy: -37.666146 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -4.890 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -9.744 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: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -105.897447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.897447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.002027 (E_RNA) where: Base-Base interactions energy: -69.191 where: short stacking energy: -32.558 Base-Backbone interact. energy: -0.000 local terms energy: -36.811126 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -101.944279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.944279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.962552 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -27.579 Base-Backbone interact. energy: -0.909 local terms energy: -33.473386 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.861 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -104.163413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.163413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.189156 (E_RNA) where: Base-Base interactions energy: -69.675 where: short stacking energy: -31.413 Base-Backbone interact. energy: -1.229 local terms energy: -33.285173 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -5.797 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -93.530523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.530523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.578362 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.214 local terms energy: -28.274556 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -5.692 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -97.779726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.779726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.811600 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -29.115 Base-Backbone interact. energy: -0.008 local terms energy: -32.699775 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -4.810 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -96.058637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.058637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.058637 (E_RNA) where: Base-Base interactions energy: -62.098 where: short stacking energy: -24.396 Base-Backbone interact. energy: -0.783 local terms energy: -33.177115 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.171 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: -7.645 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: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -90.972923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.972923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.081115 (E_RNA) where: Base-Base interactions energy: -58.834 where: short stacking energy: -20.954 Base-Backbone interact. energy: -0.568 local terms energy: -31.679510 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -5.754 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -84.462648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.462648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.482087 (E_RNA) where: Base-Base interactions energy: -60.558 where: short stacking energy: -18.668 Base-Backbone interact. energy: -0.050 local terms energy: -23.873711 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -3.842 flat angles P-C4'-P energy: -2.640 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -107.802162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.802162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.804151 (E_RNA) where: Base-Base interactions energy: -75.913 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.275 local terms energy: -31.616213 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -2.950 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -104.848422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.848422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.947088 (E_RNA) where: Base-Base interactions energy: -67.891 where: short stacking energy: -28.170 Base-Backbone interact. energy: -0.900 local terms energy: -36.156342 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -108.848397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.848397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.848983 (E_RNA) where: Base-Base interactions energy: -72.360 where: short stacking energy: -29.704 Base-Backbone interact. energy: -1.885 local terms energy: -34.603614 where: bonds (distance) C4'-P energy: -7.204 bonds (distance) P-C4' energy: -5.667 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -9.413 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: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -101.987111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.987111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.010350 (E_RNA) where: Base-Base interactions energy: -68.786 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.002 local terms energy: -33.222780 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -7.281 flat angles C4'-P-C4' energy: -4.441 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -102.498938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.498938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.714722 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -30.676 Base-Backbone interact. energy: -0.003 local terms energy: -33.708909 where: bonds (distance) C4'-P energy: -5.509 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.344 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.617 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -100.012766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.012766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.020142 (E_RNA) where: Base-Base interactions energy: -65.431 where: short stacking energy: -27.493 Base-Backbone interact. energy: -0.150 local terms energy: -34.438743 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -7.280 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: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -91.300046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.300046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.485994 (E_RNA) where: Base-Base interactions energy: -62.024 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.240 local terms energy: -29.221598 where: bonds (distance) C4'-P energy: -7.008 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -3.708 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -93.735520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.735520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.741040 (E_RNA) where: Base-Base interactions energy: -62.371 where: short stacking energy: -21.757 Base-Backbone interact. energy: -0.094 local terms energy: -31.276261 where: bonds (distance) C4'-P energy: -3.485 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -8.729 flat angles P-C4'-P energy: -4.374 tors. eta vs tors. theta energy: -4.867 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -97.923557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.923557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.091306 (E_RNA) where: Base-Base interactions energy: -67.009 where: short stacking energy: -28.129 Base-Backbone interact. energy: -0.007 local terms energy: -31.075777 where: bonds (distance) C4'-P energy: -3.618 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -87.510096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.510096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.510096 (E_RNA) where: Base-Base interactions energy: -63.112 where: short stacking energy: -23.622 Base-Backbone interact. energy: -0.074 local terms energy: -24.323342 where: bonds (distance) C4'-P energy: -3.166 bonds (distance) P-C4' energy: -7.331 flat angles C4'-P-C4' energy: -5.546 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -3.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -109.366179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.366179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.366179 (E_RNA) where: Base-Base interactions energy: -71.776 where: short stacking energy: -31.577 Base-Backbone interact. energy: -0.006 local terms energy: -37.584288 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -8.431 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -106.919811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.919811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.950953 (E_RNA) where: Base-Base interactions energy: -71.745 where: short stacking energy: -29.318 Base-Backbone interact. energy: -0.001 local terms energy: -35.205585 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -4.808 tors. eta vs tors. theta energy: -6.995 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: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -103.648967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.648967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.723429 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -26.886 Base-Backbone interact. energy: -0.734 local terms energy: -34.685876 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -5.877 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -106.698582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.698582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.698582 (E_RNA) where: Base-Base interactions energy: -70.946 where: short stacking energy: -27.959 Base-Backbone interact. energy: -0.081 local terms energy: -35.671755 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -5.920 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -98.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.945582 (E_RNA) where: Base-Base interactions energy: -67.397 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.498 local terms energy: -31.050357 where: bonds (distance) C4'-P energy: -6.748 bonds (distance) P-C4' energy: -6.188 flat angles C4'-P-C4' energy: -7.497 flat angles P-C4'-P energy: -3.226 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -98.971595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.971595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.971782 (E_RNA) where: Base-Base interactions energy: -69.586 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.004 local terms energy: -29.381256 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -4.515 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -9.888 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: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -97.647304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.647304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.795258 (E_RNA) where: Base-Base interactions energy: -65.555 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.009 local terms energy: -32.231489 where: bonds (distance) C4'-P energy: -5.348 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -6.030 flat angles P-C4'-P energy: -6.395 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -98.026142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.026142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.032334 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -29.153 Base-Backbone interact. energy: -0.002 local terms energy: -34.578583 where: bonds (distance) C4'-P energy: -4.864 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.954 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -8.153 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: 83 Temperature: 1.300000 Total energy: -90.430762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.430762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.770209 (E_RNA) where: Base-Base interactions energy: -57.847 where: short stacking energy: -25.837 Base-Backbone interact. energy: 0.031 local terms energy: -32.953939 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -6.098 flat angles P-C4'-P energy: -4.930 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -88.830019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.830019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.873536 (E_RNA) where: Base-Base interactions energy: -56.563 where: short stacking energy: -22.211 Base-Backbone interact. energy: -0.003 local terms energy: -32.308086 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -6.855 flat angles C4'-P-C4' energy: -7.664 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -6.301 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -106.626576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.626576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.665671 (E_RNA) where: Base-Base interactions energy: -72.135 where: short stacking energy: -31.656 Base-Backbone interact. energy: -2.023 local terms energy: -32.506998 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -4.298 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -7.910 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -108.030381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.030381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.030381 (E_RNA) where: Base-Base interactions energy: -70.504 where: short stacking energy: -31.102 Base-Backbone interact. energy: -0.883 local terms energy: -36.643565 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.790 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -9.543 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -105.742782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.742782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.879575 (E_RNA) where: Base-Base interactions energy: -68.122 where: short stacking energy: -29.474 Base-Backbone interact. energy: -1.470 local terms energy: -36.287334 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.057 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -102.388018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.388018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.420965 (E_RNA) where: Base-Base interactions energy: -66.511 where: short stacking energy: -27.502 Base-Backbone interact. energy: -0.241 local terms energy: -35.668974 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -8.710 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -100.614648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.614648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.614648 (E_RNA) where: Base-Base interactions energy: -68.324 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.298 local terms energy: -31.992459 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -5.572 flat angles C4'-P-C4' energy: -7.297 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -99.560677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.560677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.647605 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.746 local terms energy: -34.657605 where: bonds (distance) C4'-P energy: -4.894 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.988 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -8.274 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -94.999252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.999252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.055130 (E_RNA) where: Base-Base interactions energy: -63.730 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.068 local terms energy: -31.257483 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -3.141 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -98.468016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.468016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.510392 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -26.113 Base-Backbone interact. energy: -1.857 local terms energy: -30.370736 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.082 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -6.073 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: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -98.594464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.594464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.623378 (E_RNA) where: Base-Base interactions energy: -64.804 where: short stacking energy: -24.135 Base-Backbone interact. energy: -0.931 local terms energy: -32.888200 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -5.713 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -5.192 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -86.764297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.764297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.931747 (E_RNA) where: Base-Base interactions energy: -52.879 where: short stacking energy: -19.729 Base-Backbone interact. energy: -0.000 local terms energy: -34.052065 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -5.151 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -106.961011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.961011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.965537 (E_RNA) where: Base-Base interactions energy: -68.465 where: short stacking energy: -25.259 Base-Backbone interact. energy: -0.652 local terms energy: -37.848086 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -5.841 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -104.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.229535 (E_RNA) where: Base-Base interactions energy: -68.626 where: short stacking energy: -27.934 Base-Backbone interact. energy: -0.018 local terms energy: -35.585746 where: bonds (distance) C4'-P energy: -6.628 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.724 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -8.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -107.989755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.989755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.015476 (E_RNA) where: Base-Base interactions energy: -70.718 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.462 local terms energy: -36.835107 where: bonds (distance) C4'-P energy: -5.964 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -8.557 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: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -104.344906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.356416 (E_RNA) where: Base-Base interactions energy: -67.563 where: short stacking energy: -26.791 Base-Backbone interact. energy: -0.725 local terms energy: -36.069186 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -98.013295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.013295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.013295 (E_RNA) where: Base-Base interactions energy: -65.325 where: short stacking energy: -27.163 Base-Backbone interact. energy: -0.055 local terms energy: -32.632652 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -8.441 flat angles P-C4'-P energy: -5.973 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: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -100.314386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.314386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.340626 (E_RNA) where: Base-Base interactions energy: -68.290 where: short stacking energy: -28.073 Base-Backbone interact. energy: -1.285 local terms energy: -30.765134 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -5.531 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -5.168 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: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -97.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.289570 (E_RNA) where: Base-Base interactions energy: -58.638 where: short stacking energy: -28.695 Base-Backbone interact. energy: -1.667 local terms energy: -37.984043 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -95.752042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.752042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127399 (E_RNA) where: Base-Base interactions energy: -61.644 where: short stacking energy: -25.356 Base-Backbone interact. energy: -0.495 local terms energy: -33.988656 where: bonds (distance) C4'-P energy: -6.453 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -91.092259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.092259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.120473 (E_RNA) where: Base-Base interactions energy: -60.369 where: short stacking energy: -25.797 Base-Backbone interact. energy: -0.000 local terms energy: -30.751290 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -92.535212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.535212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.549248 (E_RNA) where: Base-Base interactions energy: -63.619 where: short stacking energy: -22.567 Base-Backbone interact. energy: -0.611 local terms energy: -28.319291 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -5.486 tors. eta vs tors. theta energy: -2.865 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -107.378931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.378931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.473768 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -26.470 Base-Backbone interact. energy: -0.371 local terms energy: -38.364371 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -110.340100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.340100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.340100 (E_RNA) where: Base-Base interactions energy: -75.163 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.607 local terms energy: -34.570017 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -0.556 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: -0.000 (S_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: 86 Temperature: 1.000000 Total energy: -102.270744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.270744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.359266 (E_RNA) where: Base-Base interactions energy: -69.429 where: short stacking energy: -29.266 Base-Backbone interact. energy: -0.910 local terms energy: -32.020401 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -1.402 flat angles P-C4'-P energy: -5.985 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -101.339356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.339356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.381106 (E_RNA) where: Base-Base interactions energy: -68.894 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.059 local terms energy: -32.428282 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -4.832 flat angles P-C4'-P energy: -5.078 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -105.442127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.442127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.501023 (E_RNA) where: Base-Base interactions energy: -70.978 where: short stacking energy: -29.842 Base-Backbone interact. energy: -1.430 local terms energy: -33.093489 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -6.841 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -98.485599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.485599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.485599 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.653 local terms energy: -33.393526 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.015 flat angles P-C4'-P energy: -5.948 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -100.142421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.142421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.327549 (E_RNA) where: Base-Base interactions energy: -65.894 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.279 local terms energy: -34.154522 where: bonds (distance) C4'-P energy: -7.716 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.733 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -95.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.678118 (E_RNA) where: Base-Base interactions energy: -65.338 where: short stacking energy: -25.943 Base-Backbone interact. energy: -0.428 local terms energy: -29.912215 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -91.390228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.390228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.415452 (E_RNA) where: Base-Base interactions energy: -62.379 where: short stacking energy: -21.236 Base-Backbone interact. energy: -0.103 local terms energy: -28.934119 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -1.832 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -91.086173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.173430 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -23.504 Base-Backbone interact. energy: -0.021 local terms energy: -29.743150 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.551 flat angles C4'-P-C4' energy: -5.468 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -109.167271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.167271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.182561 (E_RNA) where: Base-Base interactions energy: -72.366 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.011 local terms energy: -36.805827 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -3.483 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -108.860126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.860126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.860126 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.265 local terms energy: -36.016660 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.198 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -9.191 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: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -109.889914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.889914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.889914 (E_RNA) where: Base-Base interactions energy: -74.199 where: short stacking energy: -29.421 Base-Backbone interact. energy: -0.061 local terms energy: -35.630557 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.093 flat angles P-C4'-P energy: -2.014 tors. eta vs tors. theta energy: -9.321 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: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -106.217622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.217622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.218544 (E_RNA) where: Base-Base interactions energy: -70.475 where: short stacking energy: -27.141 Base-Backbone interact. energy: -1.943 local terms energy: -33.800062 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -7.019 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 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: 87 Temperature: 1.100000 Total energy: -100.725709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.725709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.905518 (E_RNA) where: Base-Base interactions energy: -67.573 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.511 local terms energy: -32.821351 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -5.242 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -99.925237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.940046 (E_RNA) where: Base-Base interactions energy: -67.179 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.192 local terms energy: -32.569482 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.510 flat angles C4'-P-C4' energy: -7.696 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -97.609452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.609452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.647450 (E_RNA) where: Base-Base interactions energy: -66.052 where: short stacking energy: -25.580 Base-Backbone interact. energy: -0.000 local terms energy: -31.595322 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.184 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -95.894774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.894774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.038196 (E_RNA) where: Base-Base interactions energy: -65.877 where: short stacking energy: -27.229 Base-Backbone interact. energy: -0.584 local terms energy: -29.577699 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -6.090 flat angles P-C4'-P energy: -3.281 tors. eta vs tors. theta energy: -8.636 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -93.019586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.019586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.047048 (E_RNA) where: Base-Base interactions energy: -65.055 where: short stacking energy: -26.135 Base-Backbone interact. energy: 2.004 local terms energy: -29.995645 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -6.606 flat angles C4'-P-C4' energy: -8.648 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -89.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.350494 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -23.196 Base-Backbone interact. energy: -0.372 local terms energy: -29.583548 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -7.463 flat angles C4'-P-C4' energy: -6.408 flat angles P-C4'-P energy: -1.429 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -109.584061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.584061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.584061 (E_RNA) where: Base-Base interactions energy: -74.700 where: short stacking energy: -29.964 Base-Backbone interact. energy: -1.936 local terms energy: -32.948678 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -6.195 flat angles C4'-P-C4' energy: -4.529 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -109.070973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.070973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.121326 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -28.923 Base-Backbone interact. energy: -1.502 local terms energy: -36.994417 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -8.898 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: 6 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -105.329969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.329969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.362516 (E_RNA) where: Base-Base interactions energy: -66.879 where: short stacking energy: -28.313 Base-Backbone interact. energy: -0.034 local terms energy: -38.449003 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -106.344840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.344840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.344840 (E_RNA) where: Base-Base interactions energy: -71.732 where: short stacking energy: -29.141 Base-Backbone interact. energy: -0.218 local terms energy: -34.394699 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -4.893 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -100.755985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.755985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.848903 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -31.054 Base-Backbone interact. energy: 0.162 local terms energy: -35.382351 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -7.884 flat angles P-C4'-P energy: -3.842 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -100.636226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.636226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.772771 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -27.155 Base-Backbone interact. energy: -0.460 local terms energy: -33.532513 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.043 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -6.787 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -97.531075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.537405 (E_RNA) where: Base-Base interactions energy: -63.216 where: short stacking energy: -26.419 Base-Backbone interact. energy: -1.238 local terms energy: -33.083770 where: bonds (distance) C4'-P energy: -4.193 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -7.147 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: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -92.731210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.731210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.770105 (E_RNA) where: Base-Base interactions energy: -64.514 where: short stacking energy: -26.105 Base-Backbone interact. energy: -1.104 local terms energy: -27.152173 where: bonds (distance) C4'-P energy: -4.642 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -2.418 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -91.550143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.550143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820515 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -23.478 Base-Backbone interact. energy: -0.277 local terms energy: -28.044179 where: bonds (distance) C4'-P energy: -3.345 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -89.732618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.732618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.732618 (E_RNA) where: Base-Base interactions energy: -60.114 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.000 local terms energy: -29.618299 where: bonds (distance) C4'-P energy: -5.886 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -6.737 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -3.750 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: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -110.107060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.107060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107060 (E_RNA) where: Base-Base interactions energy: -70.511 where: short stacking energy: -27.554 Base-Backbone interact. energy: -2.183 local terms energy: -37.412971 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -9.828 flat angles C4'-P-C4' energy: -5.131 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -105.676902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.686125 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -27.455 Base-Backbone interact. energy: -0.327 local terms energy: -36.829218 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -103.185115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.185115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.354211 (E_RNA) where: Base-Base interactions energy: -66.258 where: short stacking energy: -26.313 Base-Backbone interact. energy: -1.171 local terms energy: -35.925953 where: bonds (distance) C4'-P energy: -5.779 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -103.425828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.425828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.425828 (E_RNA) where: Base-Base interactions energy: -70.242 where: short stacking energy: -30.378 Base-Backbone interact. energy: 1.077 local terms energy: -34.261063 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -4.689 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -101.048167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.048167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.109386 (E_RNA) where: Base-Base interactions energy: -69.138 where: short stacking energy: -31.184 Base-Backbone interact. energy: -0.840 local terms energy: -31.131722 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.837 flat angles C4'-P-C4' energy: -3.307 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -99.021458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.021458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.029612 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -25.421 Base-Backbone interact. energy: -0.539 local terms energy: -36.621052 where: bonds (distance) C4'-P energy: -6.334 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -94.340129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.340129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.478536 (E_RNA) where: Base-Base interactions energy: -57.191 where: short stacking energy: -24.086 Base-Backbone interact. energy: -0.280 local terms energy: -37.007431 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -5.298 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: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -87.852644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.852644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.868586 (E_RNA) where: Base-Base interactions energy: -58.810 where: short stacking energy: -19.234 Base-Backbone interact. energy: -0.745 local terms energy: -28.312953 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -6.164 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -4.029 tors. eta vs tors. theta energy: -4.014 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -95.256339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.256339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.256339 (E_RNA) where: Base-Base interactions energy: -69.006 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.157 local terms energy: -26.093619 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -4.511 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -90.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.594931 (E_RNA) where: Base-Base interactions energy: -62.087 where: short stacking energy: -25.389 Base-Backbone interact. energy: -0.001 local terms energy: -28.506911 where: bonds (distance) C4'-P energy: -2.919 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.533 flat angles P-C4'-P energy: -2.912 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -110.859350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.859350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.864804 (E_RNA) where: Base-Base interactions energy: -73.438 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.280 local terms energy: -37.147251 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.388 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: -9.827 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: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -106.011171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072254 (E_RNA) where: Base-Base interactions energy: -72.144 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.390 local terms energy: -33.537382 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -3.993 tors. eta vs tors. theta energy: -8.142 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: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -104.872631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.872631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.904969 (E_RNA) where: Base-Base interactions energy: -68.464 where: short stacking energy: -28.480 Base-Backbone interact. energy: -0.224 local terms energy: -36.216796 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -102.547409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.547409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.576979 (E_RNA) where: Base-Base interactions energy: -66.681 where: short stacking energy: -26.828 Base-Backbone interact. energy: -0.192 local terms energy: -35.703650 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.566 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -100.054831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.054831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.163676 (E_RNA) where: Base-Base interactions energy: -66.329 where: short stacking energy: -26.043 Base-Backbone interact. energy: -0.326 local terms energy: -33.508196 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -6.688 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -100.141495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.141495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.196989 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -26.425 Base-Backbone interact. energy: -0.115 local terms energy: -34.140800 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -4.617 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -97.044223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.044223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.120930 (E_RNA) where: Base-Base interactions energy: -63.163 where: short stacking energy: -25.345 Base-Backbone interact. energy: -0.032 local terms energy: -33.926264 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -4.866 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -6.175 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -98.611760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.611760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.660463 (E_RNA) where: Base-Base interactions energy: -66.828 where: short stacking energy: -30.480 Base-Backbone interact. energy: -0.354 local terms energy: -31.478494 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -3.296 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -85.049289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.049289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.083319 (E_RNA) where: Base-Base interactions energy: -54.520 where: short stacking energy: -21.065 Base-Backbone interact. energy: -0.034 local terms energy: -30.529071 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.138 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -89.782202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.782202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.067560 (E_RNA) where: Base-Base interactions energy: -56.138 where: short stacking energy: -21.782 Base-Backbone interact. energy: -0.106 local terms energy: -33.823463 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -8.028 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -109.932124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.932124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.932124 (E_RNA) where: Base-Base interactions energy: -76.477 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.460 local terms energy: -32.994609 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -109.338114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.338114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373245 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -28.103 Base-Backbone interact. energy: -2.045 local terms energy: -37.746648 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -4.991 tors. eta vs tors. theta energy: -8.213 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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -106.100800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.100800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.100800 (E_RNA) where: Base-Base interactions energy: -69.761 where: short stacking energy: -29.106 Base-Backbone interact. energy: -1.510 local terms energy: -34.830117 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -6.020 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -101.772076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.772076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.813363 (E_RNA) where: Base-Base interactions energy: -69.322 where: short stacking energy: -28.364 Base-Backbone interact. energy: -0.033 local terms energy: -32.458867 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -7.675 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -4.074 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: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -101.797573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.854519 (E_RNA) where: Base-Base interactions energy: -68.584 where: short stacking energy: -26.776 Base-Backbone interact. energy: -0.031 local terms energy: -33.239429 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.181 flat angles P-C4'-P energy: -1.263 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -104.412571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.412571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.412754 (E_RNA) where: Base-Base interactions energy: -66.605 where: short stacking energy: -26.597 Base-Backbone interact. energy: -1.866 local terms energy: -35.942096 where: bonds (distance) C4'-P energy: -7.522 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.944 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -101.845339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.845339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.845339 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -29.034 Base-Backbone interact. energy: -0.423 local terms energy: -30.151054 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -5.935 flat angles C4'-P-C4' energy: -2.466 flat angles P-C4'-P energy: -5.636 tors. eta vs tors. theta energy: -8.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -92.113255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.113255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.113255 (E_RNA) where: Base-Base interactions energy: -65.152 where: short stacking energy: -28.153 Base-Backbone interact. energy: 0.789 local terms energy: -27.750293 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -8.247 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -2.788 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -57.782408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.782408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.430245 (E_RNA) where: Base-Base interactions energy: -40.462 where: short stacking energy: -17.729 Base-Backbone interact. energy: -0.016 local terms energy: -18.951697 where: bonds (distance) C4'-P energy: -4.483 bonds (distance) P-C4' energy: -5.534 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -0.390 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -87.893005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.893005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.135276 (E_RNA) where: Base-Base interactions energy: -56.003 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.049 local terms energy: -32.083493 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -5.996 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -106.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.302162 (E_RNA) where: Base-Base interactions energy: -67.582 where: short stacking energy: -26.143 Base-Backbone interact. energy: -1.581 local terms energy: -37.139464 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -106.319597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.319597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.319597 (E_RNA) where: Base-Base interactions energy: -68.185 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.550 local terms energy: -37.584736 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -8.240 flat angles C4'-P-C4' energy: -8.847 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -104.842945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.842945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.842945 (E_RNA) where: Base-Base interactions energy: -70.511 where: short stacking energy: -30.054 Base-Backbone interact. energy: -0.348 local terms energy: -33.984053 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -3.424 tors. eta vs tors. theta energy: -8.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -105.922822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.922822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.922822 (E_RNA) where: Base-Base interactions energy: -71.729 where: short stacking energy: -30.771 Base-Backbone interact. energy: 0.334 local terms energy: -34.527752 where: bonds (distance) C4'-P energy: -6.140 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -107.230544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.230544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.230544 (E_RNA) where: Base-Base interactions energy: -70.074 where: short stacking energy: -29.040 Base-Backbone interact. energy: -0.007 local terms energy: -37.149382 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -8.234 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -103.558315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.558315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.626624 (E_RNA) where: Base-Base interactions energy: -67.062 where: short stacking energy: -26.919 Base-Backbone interact. energy: -0.749 local terms energy: -35.815440 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.374 flat angles C4'-P-C4' energy: -8.286 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -96.713842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.713842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.713842 (E_RNA) where: Base-Base interactions energy: -66.241 where: short stacking energy: -26.748 Base-Backbone interact. energy: -0.000 local terms energy: -30.472665 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.123 flat angles P-C4'-P energy: -3.782 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -103.649545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.649545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760103 (E_RNA) where: Base-Base interactions energy: -67.798 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.419 local terms energy: -35.542840 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -95.100635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.391159 (E_RNA) where: Base-Base interactions energy: -63.341 where: short stacking energy: -25.559 Base-Backbone interact. energy: -0.677 local terms energy: -31.373610 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -3.502 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -86.625339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.625339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.635433 (E_RNA) where: Base-Base interactions energy: -58.271 where: short stacking energy: -21.591 Base-Backbone interact. energy: -0.045 local terms energy: -28.318836 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.031 flat angles C4'-P-C4' energy: -6.538 flat angles P-C4'-P energy: -3.325 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -102.418810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418810 (E_RNA) where: Base-Base interactions energy: -66.920 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.094 local terms energy: -35.405019 where: bonds (distance) C4'-P energy: -7.343 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -107.328482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.328482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405568 (E_RNA) where: Base-Base interactions energy: -70.312 where: short stacking energy: -26.552 Base-Backbone interact. energy: -0.439 local terms energy: -36.654817 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -9.407 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -103.294750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294750 (E_RNA) where: Base-Base interactions energy: -67.612 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.008 local terms energy: -35.674787 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.589 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -6.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -106.414253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.414253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.414253 (E_RNA) where: Base-Base interactions energy: -72.559 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.002 local terms energy: -33.853970 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.851 flat angles P-C4'-P energy: -5.081 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -100.159426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.159426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.187743 (E_RNA) where: Base-Base interactions energy: -65.565 where: short stacking energy: -26.936 Base-Backbone interact. energy: -0.001 local terms energy: -34.621559 where: bonds (distance) C4'-P energy: -8.536 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -2.189 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -98.612560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.612560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.613873 (E_RNA) where: Base-Base interactions energy: -61.869 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.111 local terms energy: -36.633762 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -9.458 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -102.565166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.565166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.565166 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -29.325 Base-Backbone interact. energy: -0.001 local terms energy: -33.512477 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -7.939 flat angles P-C4'-P energy: -3.163 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -98.206116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.206116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.243855 (E_RNA) where: Base-Base interactions energy: -64.946 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.797 local terms energy: -32.500700 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -6.745 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -90.899280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.899280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.993613 (E_RNA) where: Base-Base interactions energy: -59.348 where: short stacking energy: -24.580 Base-Backbone interact. energy: -0.077 local terms energy: -31.568646 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -6.736 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -87.129099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.129099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.159175 (E_RNA) where: Base-Base interactions energy: -56.810 where: short stacking energy: -18.098 Base-Backbone interact. energy: -1.311 local terms energy: -29.038836 where: bonds (distance) C4'-P energy: -5.013 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.777 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -6.422 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -108.632339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.632339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.632339 (E_RNA) where: Base-Base interactions energy: -70.027 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.220 local terms energy: -38.385940 where: bonds (distance) C4'-P energy: -6.508 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -103.616124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.616124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632030 (E_RNA) where: Base-Base interactions energy: -69.473 where: short stacking energy: -27.647 Base-Backbone interact. energy: -1.955 local terms energy: -32.204201 where: bonds (distance) C4'-P energy: -5.935 bonds (distance) P-C4' energy: -6.357 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -103.794084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.794084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.794084 (E_RNA) where: Base-Base interactions energy: -71.260 where: short stacking energy: -29.348 Base-Backbone interact. energy: -1.307 local terms energy: -31.226993 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -3.019 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -105.030819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.030819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.117539 (E_RNA) where: Base-Base interactions energy: -66.814 where: short stacking energy: -29.164 Base-Backbone interact. energy: -0.027 local terms energy: -38.276452 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -102.800054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.800054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.852060 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -31.056 Base-Backbone interact. energy: -0.001 local terms energy: -36.542309 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -8.757 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -99.361058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.396594 (E_RNA) where: Base-Base interactions energy: -65.366 where: short stacking energy: -29.800 Base-Backbone interact. energy: -0.697 local terms energy: -33.333563 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.202 flat angles P-C4'-P energy: -6.469 tors. eta vs tors. theta energy: -7.884 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -94.501229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.501229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.568913 (E_RNA) where: Base-Base interactions energy: -61.993 where: short stacking energy: -23.876 Base-Backbone interact. energy: -0.313 local terms energy: -32.263325 where: bonds (distance) C4'-P energy: -5.240 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.764 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -8.421 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -91.999390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.062715 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -21.621 Base-Backbone interact. energy: -0.323 local terms energy: -31.247970 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -6.437 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -96.944926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.944926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.944926 (E_RNA) where: Base-Base interactions energy: -68.375 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.002 local terms energy: -28.567986 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -7.479 flat angles P-C4'-P energy: -2.028 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -98.037446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.037446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.045146 (E_RNA) where: Base-Base interactions energy: -61.964 where: short stacking energy: -24.196 Base-Backbone interact. energy: -0.574 local terms energy: -35.507542 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -5.653 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -107.953380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.953380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.953380 (E_RNA) where: Base-Base interactions energy: -71.006 where: short stacking energy: -29.909 Base-Backbone interact. energy: -1.417 local terms energy: -35.530639 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -5.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -108.415298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415298 (E_RNA) where: Base-Base interactions energy: -72.111 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.018 local terms energy: -36.285981 where: bonds (distance) C4'-P energy: -7.331 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -103.644769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.644769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.740312 (E_RNA) where: Base-Base interactions energy: -69.895 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.876 local terms energy: -32.968416 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.030 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -104.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.281919 (E_RNA) where: Base-Base interactions energy: -70.897 where: short stacking energy: -30.878 Base-Backbone interact. energy: -0.000 local terms energy: -33.384412 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -5.524 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -7.651 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -105.214350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.214350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.415012 (E_RNA) where: Base-Base interactions energy: -69.749 where: short stacking energy: -30.177 Base-Backbone interact. energy: -0.001 local terms energy: -35.664932 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -99.163482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.163482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.163482 (E_RNA) where: Base-Base interactions energy: -70.986 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.001 local terms energy: -28.176770 where: bonds (distance) C4'-P energy: -3.501 bonds (distance) P-C4' energy: -7.343 flat angles C4'-P-C4' energy: -6.521 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -6.482 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: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -102.474412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.578276 (E_RNA) where: Base-Base interactions energy: -69.123 where: short stacking energy: -24.664 Base-Backbone interact. energy: -0.000 local terms energy: -33.455314 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.263 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -6.300 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: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -97.257277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.257277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.271964 (E_RNA) where: Base-Base interactions energy: -61.538 where: short stacking energy: -24.067 Base-Backbone interact. energy: -0.778 local terms energy: -34.955972 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -5.299 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -8.549 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -96.714538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.714538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.822894 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -24.051 Base-Backbone interact. energy: -0.107 local terms energy: -35.705169 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -7.416 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -82.938211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.938211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.187246 (E_RNA) where: Base-Base interactions energy: -58.343 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.000 local terms energy: -24.843854 where: bonds (distance) C4'-P energy: 2.848 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -4.934 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -105.830403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.830403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.857317 (E_RNA) where: Base-Base interactions energy: -68.668 where: short stacking energy: -28.612 Base-Backbone interact. energy: -1.031 local terms energy: -36.159040 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -108.637371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.637371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.637371 (E_RNA) where: Base-Base interactions energy: -74.125 where: short stacking energy: -31.047 Base-Backbone interact. energy: -0.018 local terms energy: -34.494069 where: bonds (distance) C4'-P energy: -8.722 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -107.705005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.705005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.734870 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -31.348 Base-Backbone interact. energy: -0.000 local terms energy: -35.442109 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -5.589 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -9.035 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: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -106.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.814117 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.827 local terms energy: -34.084838 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -5.748 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -8.247 Dist. restrs. and SS energy: -0.000 (S_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: 96 Temperature: 1.100000 Total energy: -97.191529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.191529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.340635 (E_RNA) where: Base-Base interactions energy: -61.465 where: short stacking energy: -21.804 Base-Backbone interact. energy: -0.981 local terms energy: -34.894649 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.772 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -4.752 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -101.017088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017088 (E_RNA) where: Base-Base interactions energy: -65.637 where: short stacking energy: -26.613 Base-Backbone interact. energy: -1.052 local terms energy: -34.328636 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -6.496 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -6.938 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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -98.900202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.900202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.942303 (E_RNA) where: Base-Base interactions energy: -64.081 where: short stacking energy: -27.703 Base-Backbone interact. energy: -0.396 local terms energy: -34.464841 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.417 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -96.811240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.811240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.935268 (E_RNA) where: Base-Base interactions energy: -64.981 where: short stacking energy: -25.859 Base-Backbone interact. energy: -0.673 local terms energy: -31.281044 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -87.614637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.614637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.624063 (E_RNA) where: Base-Base interactions energy: -58.469 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.086 local terms energy: -29.068301 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.071 tors. eta vs tors. theta energy: -4.671 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: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -93.502557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.502557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.502557 (E_RNA) where: Base-Base interactions energy: -64.801 where: short stacking energy: -27.851 Base-Backbone interact. energy: -0.006 local terms energy: -28.695901 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -4.848 flat angles C4'-P-C4' energy: -5.195 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -107.078789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.078789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364830 (E_RNA) where: Base-Base interactions energy: -68.026 where: short stacking energy: -30.874 Base-Backbone interact. energy: -0.199 local terms energy: -39.140240 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.205 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -106.486988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.486988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524545 (E_RNA) where: Base-Base interactions energy: -71.439 where: short stacking energy: -29.311 Base-Backbone interact. energy: -0.437 local terms energy: -34.649451 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -7.994 flat angles P-C4'-P energy: -3.594 tors. eta vs tors. theta energy: -7.836 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -108.025627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.025627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.025627 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -31.249 Base-Backbone interact. energy: -1.501 local terms energy: -34.462831 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -4.913 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -102.824870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.824870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.878397 (E_RNA) where: Base-Base interactions energy: -70.284 where: short stacking energy: -27.516 Base-Backbone interact. energy: -0.002 local terms energy: -32.593359 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -4.923 flat angles C4'-P-C4' energy: -6.555 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -102.216864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.216864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217102 (E_RNA) where: Base-Base interactions energy: -68.055 where: short stacking energy: -26.951 Base-Backbone interact. energy: -0.998 local terms energy: -33.163482 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -100.150746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.150746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.302029 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -28.508 Base-Backbone interact. energy: -1.625 local terms energy: -31.950099 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -98.430347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.430347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.430347 (E_RNA) where: Base-Base interactions energy: -66.854 where: short stacking energy: -26.582 Base-Backbone interact. energy: -0.015 local terms energy: -31.561518 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.284 flat angles C4'-P-C4' energy: -6.490 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -96.424064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.424064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.424064 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -24.423 Base-Backbone interact. energy: -0.142 local terms energy: -32.108011 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.371 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.515285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.515285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.578187 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -22.989 Base-Backbone interact. energy: -0.599 local terms energy: -32.607205 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.734 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -92.747236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.747236 (E_RNA) where: Base-Base interactions energy: -61.345 where: short stacking energy: -24.038 Base-Backbone interact. energy: -0.483 local terms energy: -30.919353 where: bonds (distance) C4'-P energy: -4.218 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -5.371 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -108.900267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.900267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.929402 (E_RNA) where: Base-Base interactions energy: -72.040 where: short stacking energy: -30.198 Base-Backbone interact. energy: -0.192 local terms energy: -36.697554 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -2.631 tors. eta vs tors. theta energy: -8.743 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -106.300715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.300715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.337012 (E_RNA) where: Base-Base interactions energy: -69.270 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.907 local terms energy: -36.159375 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -104.648671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.648671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.648671 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -27.950 Base-Backbone interact. energy: -0.555 local terms energy: -35.530143 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -5.807 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -103.425001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.425001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.429303 (E_RNA) where: Base-Base interactions energy: -66.604 where: short stacking energy: -27.388 Base-Backbone interact. energy: -1.196 local terms energy: -35.629013 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -100.432916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.432916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.432916 (E_RNA) where: Base-Base interactions energy: -69.795 where: short stacking energy: -25.926 Base-Backbone interact. energy: -0.032 local terms energy: -30.606548 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -5.628 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -5.926 tors. eta vs tors. theta energy: -5.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -100.623353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.623353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.623353 (E_RNA) where: Base-Base interactions energy: -65.195 where: short stacking energy: -28.974 Base-Backbone interact. energy: -0.233 local terms energy: -35.195014 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.037 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -5.512 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -93.766769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.766769 (E_RNA) where: Base-Base interactions energy: -61.569 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.030 local terms energy: -32.167500 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -5.655 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -95.679022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.679022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.695920 (E_RNA) where: Base-Base interactions energy: -65.029 where: short stacking energy: -23.481 Base-Backbone interact. energy: -1.428 local terms energy: -29.239128 where: bonds (distance) C4'-P energy: -5.804 bonds (distance) P-C4' energy: -5.078 flat angles C4'-P-C4' energy: -6.673 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.197 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -86.725029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.725029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.946153 (E_RNA) where: Base-Base interactions energy: -59.396 where: short stacking energy: -21.152 Base-Backbone interact. energy: -0.166 local terms energy: -27.383491 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -1.515 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -94.463124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.523774 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -26.087 Base-Backbone interact. energy: -0.012 local terms energy: -30.017571 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -5.839 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -5.986 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -109.592545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.592545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.595415 (E_RNA) where: Base-Base interactions energy: -73.455 where: short stacking energy: -29.999 Base-Backbone interact. energy: -0.684 local terms energy: -35.456693 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -5.935 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -8.585 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: 99 Temperature: 0.950000 Total energy: -110.212583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.296159 (E_RNA) where: Base-Base interactions energy: -74.151 where: short stacking energy: -30.133 Base-Backbone interact. energy: 0.232 local terms energy: -36.377458 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -9.389 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -7.147 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -106.022531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.022531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.176014 (E_RNA) where: Base-Base interactions energy: -67.168 where: short stacking energy: -28.490 Base-Backbone interact. energy: -2.341 local terms energy: -36.667014 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.982 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -7.137 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: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -103.847746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.847746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.054035 (E_RNA) where: Base-Base interactions energy: -65.136 where: short stacking energy: -22.617 Base-Backbone interact. energy: -0.483 local terms energy: -38.434332 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -102.485310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.485310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.485310 (E_RNA) where: Base-Base interactions energy: -65.889 where: short stacking energy: -25.786 Base-Backbone interact. energy: -0.613 local terms energy: -35.983758 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.676 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -101.538298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.538298 (E_RNA) where: Base-Base interactions energy: -64.991 where: short stacking energy: -23.270 Base-Backbone interact. energy: -0.891 local terms energy: -35.656219 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -7.423 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -97.768064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.768064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.777175 (E_RNA) where: Base-Base interactions energy: -65.330 where: short stacking energy: -23.697 Base-Backbone interact. energy: -0.420 local terms energy: -32.027997 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.219 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -5.196 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: 99 Temperature: 1.250000 Total energy: -97.235821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.235821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.306597 (E_RNA) where: Base-Base interactions energy: -60.411 where: short stacking energy: -27.047 Base-Backbone interact. energy: -0.014 local terms energy: -36.881629 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -5.475 flat angles C4'-P-C4' energy: -7.552 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -9.493 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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -97.684961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.684961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.751837 (E_RNA) where: Base-Base interactions energy: -65.983 where: short stacking energy: -29.684 Base-Backbone interact. energy: -0.413 local terms energy: -31.356051 where: bonds (distance) C4'-P energy: -6.184 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -4.636 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -91.460984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.460984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.517791 (E_RNA) where: Base-Base interactions energy: -58.345 where: short stacking energy: -27.172 Base-Backbone interact. energy: -0.100 local terms energy: -33.073349 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -5.343 flat angles C4'-P-C4' energy: -7.791 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -109.517304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.517304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527903 (E_RNA) where: Base-Base interactions energy: -69.335 where: short stacking energy: -28.759 Base-Backbone interact. energy: -1.170 local terms energy: -39.022574 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -8.920 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -107.098825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.098825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.151968 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -29.683 Base-Backbone interact. energy: -1.450 local terms energy: -34.605095 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -5.622 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -105.391596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391596 (E_RNA) where: Base-Base interactions energy: -71.411 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.286 local terms energy: -33.694712 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -9.198 flat angles P-C4'-P energy: -2.889 tors. eta vs tors. theta energy: -7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -101.195564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.195564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.430548 (E_RNA) where: Base-Base interactions energy: -68.047 where: short stacking energy: -26.517 Base-Backbone interact. energy: -0.320 local terms energy: -33.063663 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.103 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -3.623 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -100.672405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.728588 (E_RNA) where: Base-Base interactions energy: -67.190 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.421 local terms energy: -33.117919 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -4.670 tors. eta vs tors. theta energy: -6.600 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: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -96.681002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.681002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.734803 (E_RNA) where: Base-Base interactions energy: -62.758 where: short stacking energy: -30.684 Base-Backbone interact. energy: -0.083 local terms energy: -33.893162 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -2.379 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -99.882188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.882188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.939038 (E_RNA) where: Base-Base interactions energy: -66.512 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.648 local terms energy: -32.778797 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -4.174 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -6.216 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.751993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.764262 (E_RNA) where: Base-Base interactions energy: -67.891 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.743 local terms energy: -29.130552 where: bonds (distance) C4'-P energy: -5.811 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -2.516 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -88.311832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.311832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.364039 (E_RNA) where: Base-Base interactions energy: -60.125 where: short stacking energy: -23.773 Base-Backbone interact. energy: -0.022 local terms energy: -28.217290 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -6.593 flat angles P-C4'-P energy: -1.833 tors. eta vs tors. theta energy: -4.939 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: 100 Temperature: 1.350000 Total energy: -81.075268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.075268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.136728 (E_RNA) where: Base-Base interactions energy: -58.425 where: short stacking energy: -20.626 Base-Backbone interact. energy: -0.361 local terms energy: -22.350704 where: bonds (distance) C4'-P energy: -4.358 bonds (distance) P-C4' energy: -3.415 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -2.050 tors. eta vs tors. theta energy: -4.135 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: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -110.441235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.441235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.458620 (E_RNA) where: Base-Base interactions energy: -71.852 where: short stacking energy: -28.696 Base-Backbone interact. energy: -2.131 local terms energy: -36.475383 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.135 flat angles P-C4'-P energy: -5.670 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -109.681489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.681489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.683054 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -33.842 Base-Backbone interact. energy: -0.201 local terms energy: -36.593642 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.055 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -7.908 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: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -103.016150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.016150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.075344 (E_RNA) where: Base-Base interactions energy: -66.958 where: short stacking energy: -25.406 Base-Backbone interact. energy: -1.279 local terms energy: -34.838468 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -5.286 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -105.689706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.689706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.689706 (E_RNA) where: Base-Base interactions energy: -70.562 where: short stacking energy: -27.647 Base-Backbone interact. energy: -0.867 local terms energy: -34.261160 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -6.290 flat angles P-C4'-P energy: -5.021 tors. eta vs tors. theta energy: -8.056 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -103.805299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.805299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.844023 (E_RNA) where: Base-Base interactions energy: -67.866 where: short stacking energy: -29.070 Base-Backbone interact. energy: 0.079 local terms energy: -36.057408 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.587 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -9.018 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -99.221871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.221871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.279980 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -30.560 Base-Backbone interact. energy: -2.766 local terms energy: -32.044742 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -5.375 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -7.065 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -103.115053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.115053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.130096 (E_RNA) where: Base-Base interactions energy: -70.099 where: short stacking energy: -29.363 Base-Backbone interact. energy: -0.349 local terms energy: -32.681609 where: bonds (distance) C4'-P energy: -4.710 bonds (distance) P-C4' energy: -7.206 flat angles C4'-P-C4' energy: -8.884 flat angles P-C4'-P energy: -3.074 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -96.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.104235 (E_RNA) where: Base-Base interactions energy: -68.620 where: short stacking energy: -27.320 Base-Backbone interact. energy: -0.577 local terms energy: -26.908019 where: bonds (distance) C4'-P energy: -3.183 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -6.427 flat angles P-C4'-P energy: -1.347 tors. eta vs tors. theta energy: -8.263 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -94.685430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.685430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.805403 (E_RNA) where: Base-Base interactions energy: -63.665 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.285 local terms energy: -30.855659 where: bonds (distance) C4'-P energy: -3.861 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.961 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -5.472 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: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.513640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.513640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.533845 (E_RNA) where: Base-Base interactions energy: -60.657 where: short stacking energy: -22.070 Base-Backbone interact. energy: -0.847 local terms energy: -29.029449 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -3.501 flat angles P-C4'-P energy: -4.638 tors. eta vs tors. theta energy: -6.149 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1252575 moves confirmed later: 1398567 all moves confirmed: 2651142 percent of confirmed moves: 1.656964 current total energy: -99.093674 recalc. total energy: -99.093674 replica 4 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1293975 moves confirmed later: 1446991 all moves confirmed: 2740966 percent of confirmed moves: 1.713104 current total energy: -83.909608 recalc. total energy: -83.909608 replica 8 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1283715 moves confirmed later: 1438851 all moves confirmed: 2722566 percent of confirmed moves: 1.701604 current total energy: -93.045059 recalc. total energy: -93.045059 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1292343 moves confirmed later: 1440963 all moves confirmed: 2733306 percent of confirmed moves: 1.708316 current total energy: -90.367729 recalc. total energy: -90.367729 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1299904 moves confirmed later: 1444846 all moves confirmed: 2744750 percent of confirmed moves: 1.715469 current total energy: -75.796012 recalc. total energy: -75.796012 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1283804 moves confirmed later: 1438644 all moves confirmed: 2722448 percent of confirmed moves: 1.701530 current total energy: -77.926320 recalc. total energy: -77.926320 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1403816 moves confirmed later: 1583440 all moves confirmed: 2987256 percent of confirmed moves: 1.867035 current total energy: -84.285074 recalc. total energy: -84.285074 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1386358 moves confirmed later: 1565841 all moves confirmed: 2952199 percent of confirmed moves: 1.845124 current total energy: -52.953045 recalc. total energy: -52.953045 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1375982 moves confirmed later: 1552280 all moves confirmed: 2928262 percent of confirmed moves: 1.830164 current total energy: -71.353969 recalc. total energy: -71.353969 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1345204 moves confirmed later: 1504581 all moves confirmed: 2849785 percent of confirmed moves: 1.781116 current total energy: -61.004767 recalc. total energy: -61.004767 out arg RESULTS//1/Tetraloop_10_steps-dbc93388_01 Time of doing 1600000 iterations: 181.072 seconds