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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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-5da4d50d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-5da4d50d/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: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417406 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.137 local terms energy: -34.436138 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749475 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.104 local terms energy: -28.546585 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -94.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.652563 (E_RNA) where: Base-Base interactions energy: -60.710 where: short stacking energy: -27.250 Base-Backbone interact. energy: -0.089 local terms energy: -33.853069 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.856165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.957414 (E_RNA) where: Base-Base interactions energy: -65.594 where: short stacking energy: -31.314 Base-Backbone interact. energy: -1.632 local terms energy: -28.731398 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -5.796 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -2.888 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724580 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.277 local terms energy: -25.717234 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -99.790149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.790149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.797787 (E_RNA) where: Base-Base interactions energy: -64.408 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.001 local terms energy: -35.388940 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -5.827 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -7.535 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: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.863764 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.317 local terms energy: -34.300542 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -97.573501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.573501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.591799 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -21.931 Base-Backbone interact. energy: -0.641 local terms energy: -36.345508 where: bonds (distance) C4'-P energy: -6.520 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -6.316 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -83.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643581 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.515 local terms energy: -26.449714 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -4.296 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -5.334 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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -103.564340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.564340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.604359 (E_RNA) where: Base-Base interactions energy: -68.113 where: short stacking energy: -33.877 Base-Backbone interact. energy: -0.001 local terms energy: -35.490046 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -6.306 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.470874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.470874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474700 (E_RNA) where: Base-Base interactions energy: -68.069 where: short stacking energy: -27.999 Base-Backbone interact. energy: -0.014 local terms energy: -34.391716 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.349246 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.014161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.092 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: 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: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -94.539121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.539121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.601360 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.003 local terms energy: -33.120756 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -9.050 flat angles P-C4'-P energy: -6.522 tors. eta vs tors. theta energy: -3.756 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: 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -103.421631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.421631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486587 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.686 local terms energy: -36.414522 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -103.104539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104539 (E_RNA) where: Base-Base interactions energy: -70.052 where: short stacking energy: -30.025 Base-Backbone interact. energy: -1.375 local terms energy: -31.677454 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -4.582 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -85.894044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.894044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.894044 (E_RNA) where: Base-Base interactions energy: -60.950 where: short stacking energy: -24.684 Base-Backbone interact. energy: -0.106 local terms energy: -24.837766 where: bonds (distance) C4'-P energy: -5.004 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -1.453 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -98.735169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.768414 (E_RNA) where: Base-Base interactions energy: -61.337 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.017 local terms energy: -37.413750 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -5.472 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: 9 Temperature: 1.050000 Total energy: -104.671411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.671411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.671411 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -31.104 Base-Backbone interact. energy: 0.784 local terms energy: -37.074889 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -5.802 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -98.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.085989 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -24.949 Base-Backbone interact. energy: -0.659 local terms energy: -33.157728 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.464 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -100.105775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.105775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.331458 (E_RNA) where: Base-Base interactions energy: -63.335 where: short stacking energy: -26.008 Base-Backbone interact. energy: -1.233 local terms energy: -35.763277 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.450 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -6.890 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387661 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.419 local terms energy: -34.412311 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -99.646570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.646570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.687889 (E_RNA) where: Base-Base interactions energy: -63.716 where: short stacking energy: -24.629 Base-Backbone interact. energy: -1.052 local terms energy: -34.920045 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.762818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.762818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.786666 (E_RNA) where: Base-Base interactions energy: -57.322 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.139 local terms energy: -32.326034 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -89.191857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.191857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.557064 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -27.023 Base-Backbone interact. energy: 0.465 local terms energy: -30.611491 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.136 flat angles P-C4'-P energy: -3.848 tors. eta vs tors. theta energy: -6.492 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: 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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -105.256164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256164 (E_RNA) where: Base-Base interactions energy: -69.841 where: short stacking energy: -26.747 Base-Backbone interact. energy: -1.502 local terms energy: -33.912984 where: bonds (distance) C4'-P energy: -5.812 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -8.423 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -96.002584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.002584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.002584 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -27.736 Base-Backbone interact. energy: 1.237 local terms energy: -34.424858 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.785 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -98.674394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.674394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.733276 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -33.149 Base-Backbone interact. energy: -0.005 local terms energy: -33.513155 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -5.724 flat angles C4'-P-C4' energy: -7.460 flat angles P-C4'-P energy: -6.399 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -100.831845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.831845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.831845 (E_RNA) where: Base-Base interactions energy: -68.492 where: short stacking energy: -25.168 Base-Backbone interact. energy: -0.351 local terms energy: -31.988667 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -101.654938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.654938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.677076 (E_RNA) where: Base-Base interactions energy: -68.431 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.088 local terms energy: -33.157917 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.795 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243400 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -29.899 Base-Backbone interact. energy: -1.447 local terms energy: -37.256302 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -95.100713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.100713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.255056 (E_RNA) where: Base-Base interactions energy: -62.076 where: short stacking energy: -23.031 Base-Backbone interact. energy: -0.686 local terms energy: -32.492607 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -2.608 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -89.164807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.164807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.164807 (E_RNA) where: Base-Base interactions energy: -62.142 where: short stacking energy: -20.980 Base-Backbone interact. energy: -0.820 local terms energy: -26.202015 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -5.147 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -2.984 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: 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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -106.023290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.023290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.023290 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -26.542 Base-Backbone interact. energy: -0.712 local terms energy: -37.645924 where: bonds (distance) C4'-P energy: -7.601 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -6.692 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -104.284555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.473838 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -27.679 Base-Backbone interact. energy: -1.525 local terms energy: -37.497416 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -6.744 flat angles C4'-P-C4' energy: -7.580 flat angles P-C4'-P energy: -6.397 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -100.829840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.829840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.896567 (E_RNA) where: Base-Base interactions energy: -70.036 where: short stacking energy: -29.611 Base-Backbone interact. energy: -0.025 local terms energy: -30.836199 where: bonds (distance) C4'-P energy: -5.515 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -6.300 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: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -99.551833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.551833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.551833 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -21.596 Base-Backbone interact. energy: -0.782 local terms energy: -33.057411 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -96.610601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.610601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.680435 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -23.919 Base-Backbone interact. energy: -0.002 local terms energy: -33.777110 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.919 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -97.187387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.187387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.266906 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -24.840 Base-Backbone interact. energy: -0.703 local terms energy: -32.178544 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -4.749 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -91.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.172301 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.001 local terms energy: -32.781677 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -85.258863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.258863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.267448 (E_RNA) where: Base-Base interactions energy: -57.609 where: short stacking energy: -25.081 Base-Backbone interact. energy: -0.697 local terms energy: -26.962315 where: bonds (distance) C4'-P energy: -6.450 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -2.776 flat angles P-C4'-P energy: -2.323 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -106.008235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.008235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.008235 (E_RNA) where: Base-Base interactions energy: -70.107 where: short stacking energy: -28.576 Base-Backbone interact. energy: -0.016 local terms energy: -35.885282 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -4.643 tors. eta vs tors. theta energy: -6.880 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: 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: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -102.809732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.809732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.923525 (E_RNA) where: Base-Base interactions energy: -69.398 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.703 local terms energy: -32.822595 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -3.552 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -104.544875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.544875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.556038 (E_RNA) where: Base-Base interactions energy: -67.133 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.512 local terms energy: -36.910958 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -100.525267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.525267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.525267 (E_RNA) where: Base-Base interactions energy: -67.709 where: short stacking energy: -27.090 Base-Backbone interact. energy: -0.777 local terms energy: -32.039383 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -99.301591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.301591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.342106 (E_RNA) where: Base-Base interactions energy: -70.495 where: short stacking energy: -30.572 Base-Backbone interact. energy: -0.001 local terms energy: -28.846392 where: bonds (distance) C4'-P energy: -3.981 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.900 flat angles P-C4'-P energy: -3.597 tors. eta vs tors. theta energy: -6.161 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: 12 Temperature: 1.200000 Total energy: -97.561192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.561192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.624134 (E_RNA) where: Base-Base interactions energy: -68.801 where: short stacking energy: -29.206 Base-Backbone interact. energy: 0.322 local terms energy: -29.144989 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -5.944 flat angles C4'-P-C4' energy: -5.786 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -6.921 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -95.788818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.788818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.788818 (E_RNA) where: Base-Base interactions energy: -63.990 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.000 local terms energy: -31.798573 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -2.771 tors. eta vs tors. theta energy: -6.409 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: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -90.807682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.807682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.807682 (E_RNA) where: Base-Base interactions energy: -62.364 where: short stacking energy: -23.812 Base-Backbone interact. energy: -0.676 local terms energy: -27.767002 where: bonds (distance) C4'-P energy: -5.159 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -3.749 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -91.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.231768 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -21.302 Base-Backbone interact. energy: -0.303 local terms energy: -27.935557 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -4.557 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -109.230515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.239741 (E_RNA) where: Base-Base interactions energy: -70.490 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.029 local terms energy: -38.719897 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.565 flat angles P-C4'-P energy: -4.787 tors. eta vs tors. theta energy: -8.332 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: 13 Temperature: 0.950000 Total energy: -110.385692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.385692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.385692 (E_RNA) where: Base-Base interactions energy: -74.817 where: short stacking energy: -31.236 Base-Backbone interact. energy: -1.295 local terms energy: -34.272845 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.806 flat angles C4'-P-C4' energy: -5.412 flat angles P-C4'-P energy: -4.467 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -106.711910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.711910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.759903 (E_RNA) where: Base-Base interactions energy: -69.665 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.423 local terms energy: -36.671909 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.072 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -102.537124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.538964 (E_RNA) where: Base-Base interactions energy: -67.365 where: short stacking energy: -24.349 Base-Backbone interact. energy: -0.701 local terms energy: -34.473056 where: bonds (distance) C4'-P energy: -8.420 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -3.647 tors. eta vs tors. theta energy: -7.066 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: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -94.328233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.328233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.383115 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -29.001 Base-Backbone interact. energy: -0.003 local terms energy: -31.523383 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.529 flat angles C4'-P-C4' energy: -7.291 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -5.779 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: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -98.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.505566 (E_RNA) where: Base-Base interactions energy: -64.225 where: short stacking energy: -27.254 Base-Backbone interact. energy: -0.279 local terms energy: -34.000993 where: bonds (distance) C4'-P energy: -7.026 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -5.636 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -8.538 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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -94.661459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.661459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.680433 (E_RNA) where: Base-Base interactions energy: -62.951 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.001 local terms energy: -31.728878 where: bonds (distance) C4'-P energy: -5.768 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -9.483 flat angles P-C4'-P energy: -2.831 tors. eta vs tors. theta energy: -6.400 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: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -91.846386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.846386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.863957 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.037 local terms energy: -32.026137 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -5.575 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -7.246 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -86.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.827423 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -21.936 Base-Backbone interact. energy: -0.015 local terms energy: -27.465718 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -108.321497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.321497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.321497 (E_RNA) where: Base-Base interactions energy: -72.573 where: short stacking energy: -30.808 Base-Backbone interact. energy: -0.001 local terms energy: -35.747508 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -9.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -103.153706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.153706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.184320 (E_RNA) where: Base-Base interactions energy: -64.763 where: short stacking energy: -24.602 Base-Backbone interact. energy: -0.272 local terms energy: -38.149353 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -6.529 tors. eta vs tors. theta energy: -4.978 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: 14 Temperature: 1.000000 Total energy: -104.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.002556 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.002 local terms energy: -35.027959 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.327 flat angles C4'-P-C4' energy: -5.744 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: -99.033628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.033628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.063504 (E_RNA) where: Base-Base interactions energy: -64.099 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.067 local terms energy: -34.896902 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -7.848 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -5.898 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: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -98.174198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.174198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.230372 (E_RNA) where: Base-Base interactions energy: -65.753 where: short stacking energy: -27.731 Base-Backbone interact. energy: -0.001 local terms energy: -32.476796 where: bonds (distance) C4'-P energy: -5.116 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -8.644 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -100.071239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.126647 (E_RNA) where: Base-Base interactions energy: -69.282 where: short stacking energy: -27.179 Base-Backbone interact. energy: 0.039 local terms energy: -30.883422 where: bonds (distance) C4'-P energy: -4.175 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -92.382238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.382238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.498040 (E_RNA) where: Base-Base interactions energy: -61.047 where: short stacking energy: -25.906 Base-Backbone interact. energy: -2.015 local terms energy: -29.435428 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -4.168 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -7.105 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -90.384551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.384551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.414939 (E_RNA) where: Base-Base interactions energy: -62.456 where: short stacking energy: -23.487 Base-Backbone interact. energy: -0.351 local terms energy: -27.608806 where: bonds (distance) C4'-P energy: -4.906 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -3.921 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -92.282604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.282604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.282604 (E_RNA) where: Base-Base interactions energy: -61.737 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.041 local terms energy: -30.504183 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -6.364 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -3.950 tors. eta vs tors. theta energy: -5.127 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: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -109.078523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.078523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.085751 (E_RNA) where: Base-Base interactions energy: -71.090 where: short stacking energy: -29.615 Base-Backbone interact. energy: -1.200 local terms energy: -36.796021 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.577 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -8.185 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: 15 Temperature: 0.950000 Total energy: -105.115592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.115592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.115707 (E_RNA) where: Base-Base interactions energy: -69.340 where: short stacking energy: -24.116 Base-Backbone interact. energy: -0.724 local terms energy: -35.052055 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -6.386 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -105.384486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.384486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.384486 (E_RNA) where: Base-Base interactions energy: -73.923 where: short stacking energy: -32.661 Base-Backbone interact. energy: -0.071 local terms energy: -31.390010 where: bonds (distance) C4'-P energy: -3.966 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -5.505 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -105.253289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.253289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.257626 (E_RNA) where: Base-Base interactions energy: -70.685 where: short stacking energy: -30.945 Base-Backbone interact. energy: 0.637 local terms energy: -35.209546 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -99.299081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.299081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.329388 (E_RNA) where: Base-Base interactions energy: -65.704 where: short stacking energy: -26.411 Base-Backbone interact. energy: -0.433 local terms energy: -33.193198 where: bonds (distance) C4'-P energy: -3.726 bonds (distance) P-C4' energy: -6.088 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -101.241721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.241721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.250969 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -25.848 Base-Backbone interact. energy: -0.121 local terms energy: -35.041933 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.489 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -99.322624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.336737 (E_RNA) where: Base-Base interactions energy: -69.447 where: short stacking energy: -30.038 Base-Backbone interact. energy: -0.750 local terms energy: -29.140210 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -4.346 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -3.818 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -81.618616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.618616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.846653 (E_RNA) where: Base-Base interactions energy: -53.969 where: short stacking energy: -20.947 Base-Backbone interact. energy: 2.189 local terms energy: -30.066473 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -3.899 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -89.135695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.135695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.176585 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -23.099 Base-Backbone interact. energy: 2.656 local terms energy: -27.828968 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -3.178 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -90.092850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.092850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.141164 (E_RNA) where: Base-Base interactions energy: -59.270 where: short stacking energy: -20.020 Base-Backbone interact. energy: -0.219 local terms energy: -30.652865 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -108.761905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.761905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.761905 (E_RNA) where: Base-Base interactions energy: -72.495 where: short stacking energy: -29.400 Base-Backbone interact. energy: -0.000 local terms energy: -36.266964 where: bonds (distance) C4'-P energy: -4.864 bonds (distance) P-C4' energy: -7.794 flat angles C4'-P-C4' energy: -7.950 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -107.866894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.866894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.925068 (E_RNA) where: Base-Base interactions energy: -70.634 where: short stacking energy: -26.122 Base-Backbone interact. energy: -0.308 local terms energy: -36.983367 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -104.022588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.022588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.022588 (E_RNA) where: Base-Base interactions energy: -67.567 where: short stacking energy: -28.866 Base-Backbone interact. energy: -1.308 local terms energy: -35.148227 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -107.295769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.295769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.395637 (E_RNA) where: Base-Base interactions energy: -70.570 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.801 local terms energy: -36.024662 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -5.417 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -9.911 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -99.901377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.901377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.915224 (E_RNA) where: Base-Base interactions energy: -68.222 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.051 local terms energy: -31.642457 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -5.242 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -5.166 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -96.287522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.287522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.506894 (E_RNA) where: Base-Base interactions energy: -65.329 where: short stacking energy: -31.130 Base-Backbone interact. energy: -0.016 local terms energy: -31.161793 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -5.902 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -103.008219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.008219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.109054 (E_RNA) where: Base-Base interactions energy: -70.828 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.795 local terms energy: -31.485460 where: bonds (distance) C4'-P energy: -6.673 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.791 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -6.219 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: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -98.316085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.316085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.358972 (E_RNA) where: Base-Base interactions energy: -61.432 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.001 local terms energy: -36.925676 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.941 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -83.526114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.526114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.546283 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -20.008 Base-Backbone interact. energy: -0.342 local terms energy: -29.557325 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -2.879 tors. eta vs tors. theta energy: -3.480 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -89.848464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.848464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.057666 (E_RNA) where: Base-Base interactions energy: -58.287 where: short stacking energy: -20.115 Base-Backbone interact. energy: -0.023 local terms energy: -31.747583 where: bonds (distance) C4'-P energy: -5.873 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -4.776 tors. eta vs tors. theta energy: -4.511 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -108.611557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.611557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.611557 (E_RNA) where: Base-Base interactions energy: -70.134 where: short stacking energy: -29.395 Base-Backbone interact. energy: -1.758 local terms energy: -36.719473 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -6.014 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -105.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.928359 (E_RNA) where: Base-Base interactions energy: -71.817 where: short stacking energy: -28.269 Base-Backbone interact. energy: -0.061 local terms energy: -34.050135 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.237 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -7.346 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: 17 Temperature: 1.000000 Total energy: -104.775563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.775563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775563 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.103 local terms energy: -36.838281 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -7.256 flat angles C4'-P-C4' energy: -8.704 flat angles P-C4'-P energy: -3.330 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -100.773719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.773719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.085719 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.058 local terms energy: -33.193113 where: bonds (distance) C4'-P energy: -6.834 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.827 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -97.821962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.821962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.892028 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -29.243 Base-Backbone interact. energy: -0.000 local terms energy: -30.834346 where: bonds (distance) C4'-P energy: -5.816 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -4.687 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -7.735 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -96.003412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.003412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.014025 (E_RNA) where: Base-Base interactions energy: -61.145 where: short stacking energy: -24.304 Base-Backbone interact. energy: -0.001 local terms energy: -34.868863 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.810 flat angles P-C4'-P energy: -1.493 tors. eta vs tors. theta energy: -6.246 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: 17 Temperature: 1.200000 Total energy: -93.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.373105 (E_RNA) where: Base-Base interactions energy: -58.929 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.865 local terms energy: -33.579739 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.973 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -92.942550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.942550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.975930 (E_RNA) where: Base-Base interactions energy: -58.741 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.976 local terms energy: -33.259029 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -4.276 tors. eta vs tors. theta energy: -4.535 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -99.143185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.143185 (E_RNA) where: Base-Base interactions energy: -64.305 where: short stacking energy: -22.810 Base-Backbone interact. energy: -1.468 local terms energy: -33.370373 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -5.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -83.182096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.182096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.310709 (E_RNA) where: Base-Base interactions energy: -53.785 where: short stacking energy: -18.504 Base-Backbone interact. energy: -0.081 local terms energy: -29.444758 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.559 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -107.431466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.431466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441097 (E_RNA) where: Base-Base interactions energy: -70.767 where: short stacking energy: -30.241 Base-Backbone interact. energy: -0.084 local terms energy: -36.590603 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -8.909 flat angles P-C4'-P energy: -6.508 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -104.225193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.225193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.225193 (E_RNA) where: Base-Base interactions energy: -70.428 where: short stacking energy: -29.122 Base-Backbone interact. energy: -0.114 local terms energy: -33.682805 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -4.390 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -106.330378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.346745 (E_RNA) where: Base-Base interactions energy: -70.480 where: short stacking energy: -28.325 Base-Backbone interact. energy: -0.518 local terms energy: -35.348625 where: bonds (distance) C4'-P energy: -8.002 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -6.141 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: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -106.130585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.130585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.137739 (E_RNA) where: Base-Base interactions energy: -65.647 where: short stacking energy: -26.119 Base-Backbone interact. energy: -0.269 local terms energy: -40.221801 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.502 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -99.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.384812 (E_RNA) where: Base-Base interactions energy: -60.777 where: short stacking energy: -24.325 Base-Backbone interact. energy: -1.582 local terms energy: -37.026221 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -5.732 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -99.148771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.148771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.170121 (E_RNA) where: Base-Base interactions energy: -63.613 where: short stacking energy: -25.138 Base-Backbone interact. energy: -0.006 local terms energy: -35.551210 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -4.956 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -7.090 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -100.840973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.840973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.840973 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.815 local terms energy: -34.397725 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -3.048 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -89.715180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.715180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.913346 (E_RNA) where: Base-Base interactions energy: -58.283 where: short stacking energy: -22.869 Base-Backbone interact. energy: -0.387 local terms energy: -31.243249 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -5.836 flat angles C4'-P-C4' energy: -6.697 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -86.400694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.400694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.408721 (E_RNA) where: Base-Base interactions energy: -60.039 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.042 local terms energy: -26.327832 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -5.674 flat angles P-C4'-P energy: -2.923 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -89.723194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.723194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.816902 (E_RNA) where: Base-Base interactions energy: -63.719 where: short stacking energy: -25.328 Base-Backbone interact. energy: -0.098 local terms energy: -25.999760 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -5.011 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -105.654000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.753371 (E_RNA) where: Base-Base interactions energy: -69.062 where: short stacking energy: -28.770 Base-Backbone interact. energy: -0.014 local terms energy: -36.676565 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -9.337 flat angles C4'-P-C4' energy: -6.604 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -106.931307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.931307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931307 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -29.078 Base-Backbone interact. energy: -1.107 local terms energy: -35.987330 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -6.746 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -104.132522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.132522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.132522 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -29.749 Base-Backbone interact. energy: -0.242 local terms energy: -32.466024 where: bonds (distance) C4'-P energy: -6.060 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.943 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -106.368245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.368245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.387608 (E_RNA) where: Base-Base interactions energy: -71.322 where: short stacking energy: -26.003 Base-Backbone interact. energy: -1.162 local terms energy: -33.904343 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -6.304 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -6.234 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -100.689981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.689981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712539 (E_RNA) where: Base-Base interactions energy: -64.943 where: short stacking energy: -26.572 Base-Backbone interact. energy: -1.180 local terms energy: -34.589970 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.693 flat angles P-C4'-P energy: -3.516 tors. eta vs tors. theta energy: -8.896 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -99.343028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.343028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.544234 (E_RNA) where: Base-Base interactions energy: -59.983 where: short stacking energy: -23.733 Base-Backbone interact. energy: -1.516 local terms energy: -38.045330 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -96.759495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.759495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.867269 (E_RNA) where: Base-Base interactions energy: -64.359 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.253 local terms energy: -32.255849 where: bonds (distance) C4'-P energy: -4.579 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -100.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.553901 (E_RNA) where: Base-Base interactions energy: -65.131 where: short stacking energy: -29.692 Base-Backbone interact. energy: -0.169 local terms energy: -35.254010 where: bonds (distance) C4'-P energy: -7.228 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -8.757 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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -90.311212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.311212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.311212 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -23.617 Base-Backbone interact. energy: 0.112 local terms energy: -33.210216 where: bonds (distance) C4'-P energy: -5.297 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.642 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -94.034322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.034322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.366349 (E_RNA) where: Base-Base interactions energy: -60.725 where: short stacking energy: -22.764 Base-Backbone interact. energy: -0.625 local terms energy: -33.015824 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.676 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -108.695511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.695511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.704770 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -27.654 Base-Backbone interact. energy: -0.853 local terms energy: -36.235602 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -7.424 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: 20 Temperature: 0.950000 Total energy: -111.108052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.108052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.127311 (E_RNA) where: Base-Base interactions energy: -72.882 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.000 local terms energy: -38.245139 where: bonds (distance) C4'-P energy: -7.514 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.608 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -105.706554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.706554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816429 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -23.236 Base-Backbone interact. energy: -1.206 local terms energy: -38.234602 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -9.080 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -7.057 tors. eta vs tors. theta energy: -6.047 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -104.395181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.395181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.402808 (E_RNA) where: Base-Base interactions energy: -67.661 where: short stacking energy: -31.320 Base-Backbone interact. energy: -0.002 local terms energy: -36.739619 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -7.639 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -102.754107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.754107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.754107 (E_RNA) where: Base-Base interactions energy: -67.341 where: short stacking energy: -30.832 Base-Backbone interact. energy: -1.150 local terms energy: -34.263279 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -6.179 flat angles C4'-P-C4' energy: -7.883 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -7.775 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: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -97.649433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.649433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.651548 (E_RNA) where: Base-Base interactions energy: -70.063 where: short stacking energy: -24.732 Base-Backbone interact. energy: -0.487 local terms energy: -27.101380 where: bonds (distance) C4'-P energy: -4.267 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -2.894 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -98.050725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.050725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.169245 (E_RNA) where: Base-Base interactions energy: -63.031 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.821 local terms energy: -34.317385 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.126 flat angles P-C4'-P energy: -4.287 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -94.992840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.992840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095195 (E_RNA) where: Base-Base interactions energy: -64.693 where: short stacking energy: -22.486 Base-Backbone interact. energy: -0.179 local terms energy: -30.223844 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -5.667 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -89.709705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.709705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.787110 (E_RNA) where: Base-Base interactions energy: -58.379 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.154 local terms energy: -31.254757 where: bonds (distance) C4'-P energy: -6.852 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -88.273709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.273709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.395455 (E_RNA) where: Base-Base interactions energy: -63.145 where: short stacking energy: -27.283 Base-Backbone interact. energy: 2.886 local terms energy: -28.136571 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.268 flat angles P-C4'-P energy: -4.158 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -106.568147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.568147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.569683 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -31.702 Base-Backbone interact. energy: -1.393 local terms energy: -34.073304 where: bonds (distance) C4'-P energy: -5.538 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -4.978 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -10.112 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -105.363306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.363306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.456082 (E_RNA) where: Base-Base interactions energy: -68.545 where: short stacking energy: -29.234 Base-Backbone interact. energy: -1.086 local terms energy: -35.824320 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -103.561212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.561212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.604419 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -27.121 Base-Backbone interact. energy: -0.000 local terms energy: -35.404894 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -5.482 tors. eta vs tors. theta energy: -6.491 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -100.672521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.684393 (E_RNA) where: Base-Base interactions energy: -68.079 where: short stacking energy: -26.321 Base-Backbone interact. energy: -0.495 local terms energy: -32.111247 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.976 flat angles P-C4'-P energy: -3.526 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -99.757762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.757762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837862 (E_RNA) where: Base-Base interactions energy: -64.177 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.792 local terms energy: -34.869209 where: bonds (distance) C4'-P energy: -7.819 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -8.754 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -98.014136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.014136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.049461 (E_RNA) where: Base-Base interactions energy: -64.622 where: short stacking energy: -23.187 Base-Backbone interact. energy: -0.375 local terms energy: -33.052344 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -97.607893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.607893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.641558 (E_RNA) where: Base-Base interactions energy: -62.915 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.424 local terms energy: -34.302133 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.680 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -6.372 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -95.528019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.528019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.934180 (E_RNA) where: Base-Base interactions energy: -62.744 where: short stacking energy: -27.651 Base-Backbone interact. energy: -0.481 local terms energy: -32.708331 where: bonds (distance) C4'-P energy: -5.145 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -5.624 tors. eta vs tors. theta energy: -6.539 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -98.919957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.919957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.052934 (E_RNA) where: Base-Base interactions energy: -65.139 where: short stacking energy: -23.188 Base-Backbone interact. energy: 0.657 local terms energy: -34.570899 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.162 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: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -92.243761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.243761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258413 (E_RNA) where: Base-Base interactions energy: -59.865 where: short stacking energy: -23.736 Base-Backbone interact. energy: -0.012 local terms energy: -32.380599 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -5.592 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -5.569 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: 22 Temperature: 0.900000 Total energy: -114.913658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.913658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.913658 (E_RNA) where: Base-Base interactions energy: -76.218 where: short stacking energy: -33.225 Base-Backbone interact. energy: -1.871 local terms energy: -36.824828 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.132 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -7.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -102.267982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.280638 (E_RNA) where: Base-Base interactions energy: -69.265 where: short stacking energy: -28.559 Base-Backbone interact. energy: 0.551 local terms energy: -33.566463 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -106.241030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.241030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.276043 (E_RNA) where: Base-Base interactions energy: -70.256 where: short stacking energy: -30.887 Base-Backbone interact. energy: -0.156 local terms energy: -35.863557 where: bonds (distance) C4'-P energy: -7.124 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -103.110044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.110044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.122212 (E_RNA) where: Base-Base interactions energy: -66.530 where: short stacking energy: -27.949 Base-Backbone interact. energy: -1.361 local terms energy: -35.230891 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -6.615 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: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -102.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.587322 (E_RNA) where: Base-Base interactions energy: -66.585 where: short stacking energy: -26.244 Base-Backbone interact. energy: -0.000 local terms energy: -36.001804 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.018 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -8.409 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: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -97.710584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.710584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.712831 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -23.772 Base-Backbone interact. energy: -0.755 local terms energy: -37.046348 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -6.825 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -101.618038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.618038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.618038 (E_RNA) where: Base-Base interactions energy: -66.458 where: short stacking energy: -24.997 Base-Backbone interact. energy: -0.001 local terms energy: -35.158969 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -91.546832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.546832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.546832 (E_RNA) where: Base-Base interactions energy: -61.239 where: short stacking energy: -22.100 Base-Backbone interact. energy: -0.044 local terms energy: -30.263805 where: bonds (distance) C4'-P energy: -7.489 bonds (distance) P-C4' energy: -6.031 flat angles C4'-P-C4' energy: -7.935 flat angles P-C4'-P energy: -6.137 tors. eta vs tors. theta energy: -2.672 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: 9, replica: 10 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -88.714699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.714699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.915158 (E_RNA) where: Base-Base interactions energy: -59.673 where: short stacking energy: -23.564 Base-Backbone interact. energy: -0.000 local terms energy: -29.242325 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -5.460 flat angles P-C4'-P energy: -4.000 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -95.306090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.306090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.315820 (E_RNA) where: Base-Base interactions energy: -61.639 where: short stacking energy: -23.467 Base-Backbone interact. energy: -0.000 local terms energy: -33.676717 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -6.343 flat angles C4'-P-C4' energy: -7.243 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -7.357 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: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -105.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.453251 (E_RNA) where: Base-Base interactions energy: -70.200 where: short stacking energy: -29.779 Base-Backbone interact. energy: -0.386 local terms energy: -34.867616 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -5.046 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -107.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.715963 (E_RNA) where: Base-Base interactions energy: -72.819 where: short stacking energy: -31.950 Base-Backbone interact. energy: -1.462 local terms energy: -33.435103 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.675 flat angles P-C4'-P energy: -3.241 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -109.412478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.412478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.498199 (E_RNA) where: Base-Base interactions energy: -72.984 where: short stacking energy: -32.095 Base-Backbone interact. energy: -1.322 local terms energy: -35.192199 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -102.857792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.857792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.937464 (E_RNA) where: Base-Base interactions energy: -60.772 where: short stacking energy: -26.973 Base-Backbone interact. energy: -2.106 local terms energy: -40.059262 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -9.561 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -102.810946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.810946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828143 (E_RNA) where: Base-Base interactions energy: -69.307 where: short stacking energy: -30.943 Base-Backbone interact. energy: -1.229 local terms energy: -32.292139 where: bonds (distance) C4'-P energy: -4.756 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.470 flat angles P-C4'-P energy: -5.008 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -99.279740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.279740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.279740 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -28.039 Base-Backbone interact. energy: -0.014 local terms energy: -30.071473 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -4.754 flat angles P-C4'-P energy: -0.922 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -101.179637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.179637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179637 (E_RNA) where: Base-Base interactions energy: -68.652 where: short stacking energy: -25.835 Base-Backbone interact. energy: -0.002 local terms energy: -32.525545 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.861 flat angles C4'-P-C4' energy: -7.744 flat angles P-C4'-P energy: -0.895 tors. eta vs tors. theta energy: -8.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -94.742544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.742544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.742544 (E_RNA) where: Base-Base interactions energy: -67.181 where: short stacking energy: -25.031 Base-Backbone interact. energy: -0.002 local terms energy: -27.559349 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -5.286 flat angles C4'-P-C4' energy: -6.464 flat angles P-C4'-P energy: -4.042 tors. eta vs tors. theta energy: -6.140 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -91.821995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.821995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.921781 (E_RNA) where: Base-Base interactions energy: -59.158 where: short stacking energy: -20.157 Base-Backbone interact. energy: -0.015 local terms energy: -32.748240 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -7.543 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -94.696282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.696282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.698441 (E_RNA) where: Base-Base interactions energy: -65.559 where: short stacking energy: -24.936 Base-Backbone interact. energy: -1.183 local terms energy: -27.956800 where: bonds (distance) C4'-P energy: -2.542 bonds (distance) P-C4' energy: -7.661 flat angles C4'-P-C4' energy: -6.897 flat angles P-C4'-P energy: -5.251 tors. eta vs tors. theta energy: -5.606 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -105.913315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.913315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.926696 (E_RNA) where: Base-Base interactions energy: -69.903 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.636 local terms energy: -35.387776 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -4.976 tors. eta vs tors. theta energy: -6.946 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: 24 Temperature: 0.950000 Total energy: -107.533787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566246 (E_RNA) where: Base-Base interactions energy: -74.408 where: short stacking energy: -31.113 Base-Backbone interact. energy: -0.000 local terms energy: -33.158373 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -5.607 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -104.755193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.755193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.966148 (E_RNA) where: Base-Base interactions energy: -69.292 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.925 local terms energy: -34.749466 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.613 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -6.567 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -106.741828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.741828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.741828 (E_RNA) where: Base-Base interactions energy: -72.973 where: short stacking energy: -30.909 Base-Backbone interact. energy: -0.272 local terms energy: -33.497324 where: bonds (distance) C4'-P energy: -3.787 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -7.277 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -105.011552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.011552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.025313 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -29.458 Base-Backbone interact. energy: -0.843 local terms energy: -34.707984 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -5.802 flat angles C4'-P-C4' energy: -6.700 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -106.398226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.398226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.401013 (E_RNA) where: Base-Base interactions energy: -68.887 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.007 local terms energy: -37.507143 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.930 flat angles P-C4'-P energy: -6.695 tors. eta vs tors. theta energy: -7.892 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -96.269110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.269110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.284412 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -23.200 Base-Backbone interact. energy: -0.240 local terms energy: -33.862295 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.644 flat angles P-C4'-P energy: -3.611 tors. eta vs tors. theta energy: -7.193 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -95.236894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.236894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.277627 (E_RNA) where: Base-Base interactions energy: -62.794 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.169 local terms energy: -32.315198 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -93.708544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.708544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.722072 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.015 local terms energy: -33.794965 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -6.262 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -90.736909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.736909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.745568 (E_RNA) where: Base-Base interactions energy: -62.248 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.087 local terms energy: -28.410268 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -4.534 flat angles C4'-P-C4' energy: -4.547 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -7.046 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: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -105.996813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.996813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.028837 (E_RNA) where: Base-Base interactions energy: -69.992 where: short stacking energy: -31.971 Base-Backbone interact. energy: -2.302 local terms energy: -33.734849 where: bonds (distance) C4'-P energy: -6.528 bonds (distance) P-C4' energy: -4.834 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -8.621 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -107.061471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.061471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.142698 (E_RNA) where: Base-Base interactions energy: -70.135 where: short stacking energy: -30.804 Base-Backbone interact. energy: -0.961 local terms energy: -36.046626 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.206 flat angles C4'-P-C4' energy: -6.647 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -106.298367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.298367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.389539 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -30.603 Base-Backbone interact. energy: -0.004 local terms energy: -36.654930 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.560 flat angles P-C4'-P energy: -4.206 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -100.738921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.752828 (E_RNA) where: Base-Base interactions energy: -64.478 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.148 local terms energy: -36.126130 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.481 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -8.423 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -97.452181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.452181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.500959 (E_RNA) where: Base-Base interactions energy: -64.588 where: short stacking energy: -23.621 Base-Backbone interact. energy: -0.010 local terms energy: -32.902053 where: bonds (distance) C4'-P energy: -5.791 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -7.607 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -99.803210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.803210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825827 (E_RNA) where: Base-Base interactions energy: -69.842 where: short stacking energy: -27.890 Base-Backbone interact. energy: -0.523 local terms energy: -29.460747 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.787 flat angles P-C4'-P energy: -1.837 tors. eta vs tors. theta energy: -7.851 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -97.927938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.927938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.015427 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.854 local terms energy: -28.168579 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -5.372 flat angles P-C4'-P energy: -2.419 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -90.382755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.382755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.514429 (E_RNA) where: Base-Base interactions energy: -58.583 where: short stacking energy: -24.212 Base-Backbone interact. energy: -0.202 local terms energy: -31.728593 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -5.989 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -90.791505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.791505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.791505 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -24.587 Base-Backbone interact. energy: -1.375 local terms energy: -32.538133 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -6.056 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -90.264380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.264380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.430122 (E_RNA) where: Base-Base interactions energy: -55.775 where: short stacking energy: -25.159 Base-Backbone interact. energy: -0.992 local terms energy: -33.664025 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -7.200 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -7.093 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: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -108.213010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.213010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.248376 (E_RNA) where: Base-Base interactions energy: -71.594 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.984 local terms energy: -35.670295 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -7.784 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -5.945 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -107.382037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.382037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.382037 (E_RNA) where: Base-Base interactions energy: -73.324 where: short stacking energy: -31.961 Base-Backbone interact. energy: -0.155 local terms energy: -33.902766 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.393 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -107.004911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.004911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.042804 (E_RNA) where: Base-Base interactions energy: -69.375 where: short stacking energy: -27.994 Base-Backbone interact. energy: -0.888 local terms energy: -36.779292 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -7.112 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -9.467 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: 26 Temperature: 1.050000 Total energy: -102.304647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453221 (E_RNA) where: Base-Base interactions energy: -66.204 where: short stacking energy: -24.624 Base-Backbone interact. energy: -0.661 local terms energy: -35.588178 where: bonds (distance) C4'-P energy: -7.667 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -4.619 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: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -103.520183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.580596 (E_RNA) where: Base-Base interactions energy: -67.396 where: short stacking energy: -29.730 Base-Backbone interact. energy: -0.180 local terms energy: -36.004897 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -7.339 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: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -98.613435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.613435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.632033 (E_RNA) where: Base-Base interactions energy: -65.280 where: short stacking energy: -25.018 Base-Backbone interact. energy: -0.206 local terms energy: -33.145701 where: bonds (distance) C4'-P energy: -5.191 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.332 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -101.886420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.886420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.886420 (E_RNA) where: Base-Base interactions energy: -65.999 where: short stacking energy: -21.907 Base-Backbone interact. energy: -0.077 local terms energy: -35.810889 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -4.415 tors. eta vs tors. theta energy: -8.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -94.996724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.996724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.054429 (E_RNA) where: Base-Base interactions energy: -63.045 where: short stacking energy: -21.039 Base-Backbone interact. energy: -2.395 local terms energy: -29.613619 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -2.731 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -8.844 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -93.477015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.477015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.484724 (E_RNA) where: Base-Base interactions energy: -60.492 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.234 local terms energy: -32.758208 where: bonds (distance) C4'-P energy: -5.464 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -91.744713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.744713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.826581 (E_RNA) where: Base-Base interactions energy: -60.830 where: short stacking energy: -21.960 Base-Backbone interact. energy: -0.003 local terms energy: -30.993407 where: bonds (distance) C4'-P energy: -6.693 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -6.373 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -107.751262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.751262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.757190 (E_RNA) where: Base-Base interactions energy: -66.376 where: short stacking energy: -27.060 Base-Backbone interact. energy: -1.579 local terms energy: -39.802128 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -8.248 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -110.139393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.139393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.139393 (E_RNA) where: Base-Base interactions energy: -70.374 where: short stacking energy: -30.023 Base-Backbone interact. energy: -0.001 local terms energy: -39.764953 where: bonds (distance) C4'-P energy: -7.452 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -8.105 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -101.322203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.347903 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -25.488 Base-Backbone interact. energy: -0.024 local terms energy: -37.186913 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.702 flat angles C4'-P-C4' energy: -8.064 flat angles P-C4'-P energy: -4.011 tors. eta vs tors. theta energy: -9.644 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: 27 Temperature: 1.050000 Total energy: -104.123123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.123123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182433 (E_RNA) where: Base-Base interactions energy: -70.090 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.000 local terms energy: -34.092105 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.836 flat angles P-C4'-P energy: -3.272 tors. eta vs tors. theta energy: -9.265 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -106.999064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.999064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.107910 (E_RNA) where: Base-Base interactions energy: -68.882 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.375 local terms energy: -37.850891 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -7.793 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: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -87.410403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.410403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.603245 (E_RNA) where: Base-Base interactions energy: -56.584 where: short stacking energy: -20.145 Base-Backbone interact. energy: -0.018 local terms energy: -31.001132 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -4.485 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -5.652 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -97.811716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.811716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.828639 (E_RNA) where: Base-Base interactions energy: -65.849 where: short stacking energy: -27.576 Base-Backbone interact. energy: -0.070 local terms energy: -31.909218 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.999 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -3.070 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -95.148257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.148257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.557332 (E_RNA) where: Base-Base interactions energy: -59.473 where: short stacking energy: -24.748 Base-Backbone interact. energy: -0.303 local terms energy: -35.782124 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -6.578 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -101.601482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.601482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.601482 (E_RNA) where: Base-Base interactions energy: -68.306 where: short stacking energy: -28.487 Base-Backbone interact. energy: -0.000 local terms energy: -33.295624 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -6.367 flat angles C4'-P-C4' energy: -4.125 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -8.547 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: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -87.803228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.803228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.845341 (E_RNA) where: Base-Base interactions energy: -56.889 where: short stacking energy: -25.918 Base-Backbone interact. energy: -0.773 local terms energy: -30.184151 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -3.475 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -109.673835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.673835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.702403 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.311 local terms energy: -37.690540 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -9.188 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -9.475 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: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -103.953808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.953808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.113946 (E_RNA) where: Base-Base interactions energy: -67.908 where: short stacking energy: -26.905 Base-Backbone interact. energy: -0.762 local terms energy: -35.443396 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -6.572 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -104.710246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.710246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.722791 (E_RNA) where: Base-Base interactions energy: -69.655 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.488 local terms energy: -34.580502 where: bonds (distance) C4'-P energy: -5.971 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -103.265000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.310594 (E_RNA) where: Base-Base interactions energy: -65.421 where: short stacking energy: -28.460 Base-Backbone interact. energy: -1.329 local terms energy: -36.561036 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.295 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -96.023695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.023695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.339917 (E_RNA) where: Base-Base interactions energy: -64.334 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.000 local terms energy: -32.006042 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -9.550 flat angles C4'-P-C4' energy: -6.252 flat angles P-C4'-P energy: -2.581 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -102.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.901142 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -26.277 Base-Backbone interact. energy: -0.713 local terms energy: -35.689722 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -7.281 flat angles P-C4'-P energy: -5.581 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -95.945244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.966955 (E_RNA) where: Base-Base interactions energy: -62.402 where: short stacking energy: -25.535 Base-Backbone interact. energy: -0.107 local terms energy: -33.457981 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -6.490 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: 28 Temperature: 1.250000 Total energy: -93.211800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.211800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.514928 (E_RNA) where: Base-Base interactions energy: -64.360 where: short stacking energy: -26.008 Base-Backbone interact. energy: -0.143 local terms energy: -29.011406 where: bonds (distance) C4'-P energy: -6.496 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -5.307 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -6.759 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -92.629260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.629260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.781684 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -23.668 Base-Backbone interact. energy: -1.449 local terms energy: -30.014532 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -6.374 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -90.196274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.196274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.235578 (E_RNA) where: Base-Base interactions energy: -60.289 where: short stacking energy: -21.402 Base-Backbone interact. energy: 1.359 local terms energy: -31.305024 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -3.904 flat angles C4'-P-C4' energy: -7.528 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -5.944 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -108.745322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.745322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.768618 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -30.459 Base-Backbone interact. energy: -0.617 local terms energy: -36.193727 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -8.285 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -110.057179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.057179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.170541 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.646 local terms energy: -40.426960 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -9.783 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: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -103.662119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.662119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.666055 (E_RNA) where: Base-Base interactions energy: -70.582 where: short stacking energy: -28.854 Base-Backbone interact. energy: -0.471 local terms energy: -32.612428 where: bonds (distance) C4'-P energy: -4.591 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -88.466041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.466041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.468255 (E_RNA) where: Base-Base interactions energy: -53.416 where: short stacking energy: -23.578 Base-Backbone interact. energy: -0.054 local terms energy: -35.998787 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -4.018 Dist. restrs. and SS energy: 1.002 (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: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -100.333972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.333972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.333972 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -26.334 Base-Backbone interact. energy: -1.779 local terms energy: -30.362013 where: bonds (distance) C4'-P energy: -5.410 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -5.327 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -7.260 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: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -98.729864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.729864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.731828 (E_RNA) where: Base-Base interactions energy: -65.423 where: short stacking energy: -24.049 Base-Backbone interact. energy: -0.317 local terms energy: -32.992139 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -6.508 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -5.755 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -96.524368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.524368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528491 (E_RNA) where: Base-Base interactions energy: -63.918 where: short stacking energy: -24.726 Base-Backbone interact. energy: -0.004 local terms energy: -32.607363 where: bonds (distance) C4'-P energy: -3.762 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -99.267608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.267608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.282818 (E_RNA) where: Base-Base interactions energy: -66.911 where: short stacking energy: -26.870 Base-Backbone interact. energy: -0.458 local terms energy: -31.913820 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -7.778 flat angles C4'-P-C4' energy: -8.380 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -6.256 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -94.804311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.804311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.804311 (E_RNA) where: Base-Base interactions energy: -64.174 where: short stacking energy: -25.183 Base-Backbone interact. energy: -0.087 local terms energy: -30.543796 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.858 flat angles C4'-P-C4' energy: -7.229 flat angles P-C4'-P energy: -5.806 tors. eta vs tors. theta energy: -3.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -91.191906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.191906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.197926 (E_RNA) where: Base-Base interactions energy: -59.411 where: short stacking energy: -24.449 Base-Backbone interact. energy: -0.209 local terms energy: -31.578214 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -1.189 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -110.015622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.015622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.051464 (E_RNA) where: Base-Base interactions energy: -72.391 where: short stacking energy: -30.982 Base-Backbone interact. energy: -1.131 local terms energy: -36.529519 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -7.085 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -106.337772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.337772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.416953 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -30.210 Base-Backbone interact. energy: -0.968 local terms energy: -38.042419 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -106.957617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.957617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.015034 (E_RNA) where: Base-Base interactions energy: -73.381 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.343 local terms energy: -33.290802 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.032 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -103.255296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.255296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255296 (E_RNA) where: Base-Base interactions energy: -66.737 where: short stacking energy: -24.729 Base-Backbone interact. energy: -0.767 local terms energy: -35.751460 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -6.095 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -101.248826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.248826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.255352 (E_RNA) where: Base-Base interactions energy: -64.437 where: short stacking energy: -27.949 Base-Backbone interact. energy: -0.004 local terms energy: -36.815037 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -8.491 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -7.323 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: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -101.018120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.018120 (E_RNA) where: Base-Base interactions energy: -70.014 where: short stacking energy: -27.854 Base-Backbone interact. energy: -0.036 local terms energy: -30.967861 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -4.896 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: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -94.104555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.104555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.307957 (E_RNA) where: Base-Base interactions energy: -58.534 where: short stacking energy: -23.235 Base-Backbone interact. energy: -1.214 local terms energy: -34.560324 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -5.392 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -99.613665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.613665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.761951 (E_RNA) where: Base-Base interactions energy: -65.102 where: short stacking energy: -28.810 Base-Backbone interact. energy: -1.793 local terms energy: -32.866512 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.137 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -6.946 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: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -91.175317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.175317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.248508 (E_RNA) where: Base-Base interactions energy: -64.526 where: short stacking energy: -23.538 Base-Backbone interact. energy: -0.065 local terms energy: -26.657835 where: bonds (distance) C4'-P energy: -5.427 bonds (distance) P-C4' energy: -6.055 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -2.113 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -93.423919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.423919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.535082 (E_RNA) where: Base-Base interactions energy: -57.206 where: short stacking energy: -26.650 Base-Backbone interact. energy: -0.013 local terms energy: -36.316266 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -8.543 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -6.187 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -109.615347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.615347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.615347 (E_RNA) where: Base-Base interactions energy: -69.288 where: short stacking energy: -30.409 Base-Backbone interact. energy: -1.468 local terms energy: -38.858948 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -8.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -103.827020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.827020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.827020 (E_RNA) where: Base-Base interactions energy: -66.777 where: short stacking energy: -23.428 Base-Backbone interact. energy: -0.654 local terms energy: -36.396197 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 0.000 (S_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: 31 Temperature: 1.000000 Total energy: -104.529943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.529943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.539210 (E_RNA) where: Base-Base interactions energy: -68.631 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.121 local terms energy: -35.787669 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -7.261 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -7.465 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: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -106.182172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.182172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.202359 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -27.474 Base-Backbone interact. energy: -0.161 local terms energy: -39.888589 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.880 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -7.076 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -102.337738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.337738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.348894 (E_RNA) where: Base-Base interactions energy: -63.114 where: short stacking energy: -24.105 Base-Backbone interact. energy: -0.411 local terms energy: -38.823723 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -6.733 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -101.789460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.789460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.847589 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.290 local terms energy: -35.203961 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -6.728 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -9.586 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: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.010648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.010648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.205270 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -25.628 Base-Backbone interact. energy: -0.001 local terms energy: -32.577943 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -6.036 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -5.125 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -92.780654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.780654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.839714 (E_RNA) where: Base-Base interactions energy: -63.642 where: short stacking energy: -23.388 Base-Backbone interact. energy: -0.302 local terms energy: -28.895654 where: bonds (distance) C4'-P energy: -3.763 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -6.794 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -94.009319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.009319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.020737 (E_RNA) where: Base-Base interactions energy: -61.070 where: short stacking energy: -25.935 Base-Backbone interact. energy: -0.008 local terms energy: -32.943198 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -6.147 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -91.255765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.255765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.313739 (E_RNA) where: Base-Base interactions energy: -60.628 where: short stacking energy: -22.018 Base-Backbone interact. energy: -0.069 local terms energy: -30.617016 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -4.935 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -6.410 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -106.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892755 (E_RNA) where: Base-Base interactions energy: -70.934 where: short stacking energy: -30.240 Base-Backbone interact. energy: -0.744 local terms energy: -35.215043 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_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: 32 Temperature: 0.950000 Total energy: -105.472357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.518489 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -27.639 Base-Backbone interact. energy: -0.863 local terms energy: -34.504946 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.332 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -6.376 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -104.322875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.322875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.366607 (E_RNA) where: Base-Base interactions energy: -67.230 where: short stacking energy: -27.460 Base-Backbone interact. energy: -1.374 local terms energy: -35.762089 where: bonds (distance) C4'-P energy: -6.602 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -7.509 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -103.476257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.476257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.523834 (E_RNA) where: Base-Base interactions energy: -66.830 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.777 local terms energy: -35.916873 where: bonds (distance) C4'-P energy: -8.184 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -7.500 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -6.314 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -102.054199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.054199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.115910 (E_RNA) where: Base-Base interactions energy: -68.748 where: short stacking energy: -30.753 Base-Backbone interact. energy: 0.171 local terms energy: -33.538996 where: bonds (distance) C4'-P energy: -6.706 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -7.416 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -5.356 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -102.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.680801 (E_RNA) where: Base-Base interactions energy: -65.375 where: short stacking energy: -29.864 Base-Backbone interact. energy: -0.419 local terms energy: -36.887063 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -3.731 tors. eta vs tors. theta energy: -8.018 Dist. restrs. and SS energy: 0.329 (S_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: 32 Temperature: 1.200000 Total energy: -97.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.263819 (E_RNA) where: Base-Base interactions energy: -64.088 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.003 local terms energy: -33.173405 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -6.520 flat angles C4'-P-C4' energy: -7.384 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -6.381 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: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -99.701309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.701309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701309 (E_RNA) where: Base-Base interactions energy: -66.855 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.000 local terms energy: -32.846256 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -7.060 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -92.799481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.799481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.813666 (E_RNA) where: Base-Base interactions energy: -60.583 where: short stacking energy: -25.051 Base-Backbone interact. energy: -1.931 local terms energy: -30.299862 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.527 flat angles P-C4'-P energy: -1.956 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -90.241454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.241454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.333518 (E_RNA) where: Base-Base interactions energy: -60.143 where: short stacking energy: -20.339 Base-Backbone interact. energy: -0.279 local terms energy: -29.911312 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.209 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -3.691 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -108.969285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.969285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.981318 (E_RNA) where: Base-Base interactions energy: -70.078 where: short stacking energy: -31.642 Base-Backbone interact. energy: -2.004 local terms energy: -36.899472 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.295 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -109.940861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.940861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.949833 (E_RNA) where: Base-Base interactions energy: -69.062 where: short stacking energy: -30.694 Base-Backbone interact. energy: -0.240 local terms energy: -40.648124 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -8.699 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -106.461384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.461384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.461384 (E_RNA) where: Base-Base interactions energy: -70.020 where: short stacking energy: -28.200 Base-Backbone interact. energy: -0.008 local terms energy: -36.433602 where: bonds (distance) C4'-P energy: -5.962 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -101.736958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.736958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.736958 (E_RNA) where: Base-Base interactions energy: -65.675 where: short stacking energy: -24.497 Base-Backbone interact. energy: -0.110 local terms energy: -35.952117 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.567 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -7.443 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -102.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.294174 (E_RNA) where: Base-Base interactions energy: -63.405 where: short stacking energy: -28.719 Base-Backbone interact. energy: -0.920 local terms energy: -37.968429 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -97.087289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.087289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.259754 (E_RNA) where: Base-Base interactions energy: -63.911 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.685 local terms energy: -32.663707 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -5.312 flat angles P-C4'-P energy: -6.179 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -97.796818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.796818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.830992 (E_RNA) where: Base-Base interactions energy: -60.946 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.101 local terms energy: -36.783911 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -6.284 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -85.439116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.439116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.479601 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -16.292 Base-Backbone interact. energy: -0.106 local terms energy: -31.508119 where: bonds (distance) C4'-P energy: -5.821 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -6.316 tors. eta vs tors. theta energy: -3.529 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: 33 Temperature: 1.300000 Total energy: -90.263723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.263723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.295595 (E_RNA) where: Base-Base interactions energy: -62.108 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.512 local terms energy: -27.675658 where: bonds (distance) C4'-P energy: -3.315 bonds (distance) P-C4' energy: -4.383 flat angles C4'-P-C4' energy: -6.660 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -61.549687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.549687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.910409 (E_RNA) where: Base-Base interactions energy: -33.986 where: short stacking energy: -15.736 Base-Backbone interact. energy: -0.011 local terms energy: -29.913203 where: bonds (distance) C4'-P energy: -5.173 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -9.548 flat angles P-C4'-P energy: -4.847 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -109.009199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.009199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.026342 (E_RNA) where: Base-Base interactions energy: -71.947 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.000 local terms energy: -37.078672 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.736 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -8.150 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: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -109.981263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.981263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.032587 (E_RNA) where: Base-Base interactions energy: -73.126 where: short stacking energy: -28.954 Base-Backbone interact. energy: 0.089 local terms energy: -36.995366 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.401 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -8.872 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -105.968401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.968401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.968401 (E_RNA) where: Base-Base interactions energy: -69.623 where: short stacking energy: -31.264 Base-Backbone interact. energy: -0.801 local terms energy: -35.543812 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: -0.000 (S_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: 34 Temperature: 1.050000 Total energy: -108.257041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.257041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.259802 (E_RNA) where: Base-Base interactions energy: -68.092 where: short stacking energy: -27.085 Base-Backbone interact. energy: -1.253 local terms energy: -38.914753 where: bonds (distance) C4'-P energy: -7.025 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -8.821 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -7.140 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -108.166778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.166778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.189624 (E_RNA) where: Base-Base interactions energy: -68.182 where: short stacking energy: -26.835 Base-Backbone interact. energy: -1.735 local terms energy: -38.272318 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -5.761 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -9.168 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -96.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.397833 (E_RNA) where: Base-Base interactions energy: -60.537 where: short stacking energy: -22.271 Base-Backbone interact. energy: -0.347 local terms energy: -35.513448 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: -4.373 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: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -90.481700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.481700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.497706 (E_RNA) where: Base-Base interactions energy: -60.418 where: short stacking energy: -22.005 Base-Backbone interact. energy: -1.027 local terms energy: -29.051970 where: bonds (distance) C4'-P energy: -5.970 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -1.366 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -93.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.103640 (E_RNA) where: Base-Base interactions energy: -61.401 where: short stacking energy: -24.518 Base-Backbone interact. energy: -0.632 local terms energy: -31.070580 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -5.818 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -5.862 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -97.992717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.992717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159658 (E_RNA) where: Base-Base interactions energy: -64.746 where: short stacking energy: -24.884 Base-Backbone interact. energy: -1.189 local terms energy: -32.224360 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -3.745 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -6.923 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -81.030363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.030363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.301183 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -19.365 Base-Backbone interact. energy: 0.387 local terms energy: -30.783158 where: bonds (distance) C4'-P energy: -4.434 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -5.793 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -109.413105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.413105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.413105 (E_RNA) where: Base-Base interactions energy: -76.175 where: short stacking energy: -30.556 Base-Backbone interact. energy: -0.133 local terms energy: -33.105304 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.795 flat angles P-C4'-P energy: -3.057 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -105.751614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.751614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.751614 (E_RNA) where: Base-Base interactions energy: -71.623 where: short stacking energy: -26.330 Base-Backbone interact. energy: -0.001 local terms energy: -34.127874 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.632 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -105.277327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.277327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.277327 (E_RNA) where: Base-Base interactions energy: -66.961 where: short stacking energy: -31.462 Base-Backbone interact. energy: -0.004 local terms energy: -38.312767 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -9.203 flat angles P-C4'-P energy: -6.471 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -101.958233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.958233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.984742 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -24.937 Base-Backbone interact. energy: -1.277 local terms energy: -33.358016 where: bonds (distance) C4'-P energy: -8.064 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.278 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -6.088 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: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -105.376399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407866 (E_RNA) where: Base-Base interactions energy: -70.930 where: short stacking energy: -28.352 Base-Backbone interact. energy: -0.033 local terms energy: -34.445464 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: 0.250 tors. eta vs tors. theta energy: -8.839 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -96.529963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.529963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.550924 (E_RNA) where: Base-Base interactions energy: -64.713 where: short stacking energy: -24.590 Base-Backbone interact. energy: -0.076 local terms energy: -31.761749 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -9.392 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -3.224 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -96.917121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.917121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.925566 (E_RNA) where: Base-Base interactions energy: -70.349 where: short stacking energy: -25.493 Base-Backbone interact. energy: 1.397 local terms energy: -27.973948 where: bonds (distance) C4'-P energy: -5.845 bonds (distance) P-C4' energy: -6.907 flat angles C4'-P-C4' energy: -6.195 flat angles P-C4'-P energy: -2.197 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -93.452869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.452869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.452869 (E_RNA) where: Base-Base interactions energy: -65.368 where: short stacking energy: -24.474 Base-Backbone interact. energy: -1.757 local terms energy: -26.327219 where: bonds (distance) C4'-P energy: -4.677 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -4.996 flat angles P-C4'-P energy: -1.718 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -89.552030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.552030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.552054 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -21.694 Base-Backbone interact. energy: -0.000 local terms energy: -27.646871 where: bonds (distance) C4'-P energy: -5.129 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.238 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -86.765430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.765430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.775637 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -23.355 Base-Backbone interact. energy: 0.028 local terms energy: -27.940608 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -4.281 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -5.806 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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -108.210033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.210033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.210033 (E_RNA) where: Base-Base interactions energy: -73.660 where: short stacking energy: -30.688 Base-Backbone interact. energy: -2.031 local terms energy: -32.518330 where: bonds (distance) C4'-P energy: -5.174 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -5.519 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -106.683913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.683913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.774853 (E_RNA) where: Base-Base interactions energy: -70.113 where: short stacking energy: -28.696 Base-Backbone interact. energy: -1.309 local terms energy: -35.352450 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.579 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -105.246261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.246261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.246261 (E_RNA) where: Base-Base interactions energy: -70.100 where: short stacking energy: -30.272 Base-Backbone interact. energy: -0.843 local terms energy: -34.303442 where: bonds (distance) C4'-P energy: -5.497 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -104.294885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.294885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323181 (E_RNA) where: Base-Base interactions energy: -69.858 where: short stacking energy: -28.687 Base-Backbone interact. energy: -1.181 local terms energy: -33.284012 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -7.005 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -7.793 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: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -96.203056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.203056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.203056 (E_RNA) where: Base-Base interactions energy: -66.555 where: short stacking energy: -29.239 Base-Backbone interact. energy: -0.506 local terms energy: -29.141893 where: bonds (distance) C4'-P energy: -3.423 bonds (distance) P-C4' energy: -7.290 flat angles C4'-P-C4' energy: -5.271 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -101.902637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.927326 (E_RNA) where: Base-Base interactions energy: -69.046 where: short stacking energy: -27.119 Base-Backbone interact. energy: -0.591 local terms energy: -32.290825 where: bonds (distance) C4'-P energy: -4.640 bonds (distance) P-C4' energy: -5.960 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -3.865 tors. eta vs tors. theta energy: -8.520 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: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -94.523502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.523502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.628153 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -21.710 Base-Backbone interact. energy: -0.174 local terms energy: -33.759138 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.565 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: -7.507 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -97.659504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.659504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.691403 (E_RNA) where: Base-Base interactions energy: -66.937 where: short stacking energy: -26.811 Base-Backbone interact. energy: -0.177 local terms energy: -30.576830 where: bonds (distance) C4'-P energy: -3.713 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -89.430725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.430725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.704339 (E_RNA) where: Base-Base interactions energy: -58.155 where: short stacking energy: -29.322 Base-Backbone interact. energy: -0.012 local terms energy: -31.537651 where: bonds (distance) C4'-P energy: -5.314 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -4.954 tors. eta vs tors. theta energy: -6.482 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -94.709165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.709165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.749800 (E_RNA) where: Base-Base interactions energy: -62.833 where: short stacking energy: -19.459 Base-Backbone interact. energy: -1.262 local terms energy: -30.654778 where: bonds (distance) C4'-P energy: -5.047 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -5.959 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -5.960 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -109.632449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.724777 (E_RNA) where: Base-Base interactions energy: -72.722 where: short stacking energy: -30.609 Base-Backbone interact. energy: -1.360 local terms energy: -35.642013 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -105.802067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.802067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.828172 (E_RNA) where: Base-Base interactions energy: -72.594 where: short stacking energy: -29.447 Base-Backbone interact. energy: -1.113 local terms energy: -32.121544 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -4.504 tors. eta vs tors. theta energy: -5.728 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -106.588536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588536 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -27.241 Base-Backbone interact. energy: -0.246 local terms energy: -37.733004 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.067 flat angles P-C4'-P energy: -6.196 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: 4, replica: 8 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -103.970378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.970378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.970378 (E_RNA) where: Base-Base interactions energy: -68.725 where: short stacking energy: -26.390 Base-Backbone interact. energy: -0.466 local terms energy: -34.778872 where: bonds (distance) C4'-P energy: -7.245 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -6.380 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -102.903566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.903566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.944629 (E_RNA) where: Base-Base interactions energy: -68.782 where: short stacking energy: -29.378 Base-Backbone interact. energy: -0.910 local terms energy: -33.252570 where: bonds (distance) C4'-P energy: -6.958 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.418 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -7.029 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -98.743322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.743322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771467 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -28.151 Base-Backbone interact. energy: -0.000 local terms energy: -30.904455 where: bonds (distance) C4'-P energy: -5.629 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.997 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -102.344554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400624 (E_RNA) where: Base-Base interactions energy: -67.128 where: short stacking energy: -27.880 Base-Backbone interact. energy: -1.579 local terms energy: -33.693391 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -5.914 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -9.319 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: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -99.723770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.723770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.723770 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.019 local terms energy: -31.080360 where: bonds (distance) C4'-P energy: -7.183 bonds (distance) P-C4' energy: -8.140 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -6.579 Dist. restrs. and SS energy: 0.000 (S_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: 37 Temperature: 1.300000 Total energy: -96.733074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.733074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.733074 (E_RNA) where: Base-Base interactions energy: -64.223 where: short stacking energy: -26.407 Base-Backbone interact. energy: 0.285 local terms energy: -32.794937 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -4.459 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -90.720079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.720079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.786721 (E_RNA) where: Base-Base interactions energy: -56.840 where: short stacking energy: -22.558 Base-Backbone interact. energy: -0.460 local terms energy: -33.486501 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.285 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -5.815 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -109.009387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.009387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.010709 (E_RNA) where: Base-Base interactions energy: -72.707 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.472 local terms energy: -35.831723 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.014 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -107.413904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.413904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.416073 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -31.998 Base-Backbone interact. energy: -1.752 local terms energy: -37.325349 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -7.980 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: 38 Temperature: 1.000000 Total energy: -108.646035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.656769 (E_RNA) where: Base-Base interactions energy: -72.215 where: short stacking energy: -26.888 Base-Backbone interact. energy: -1.187 local terms energy: -35.255258 where: bonds (distance) C4'-P energy: -7.261 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -4.887 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -108.898274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.898274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.898274 (E_RNA) where: Base-Base interactions energy: -71.927 where: short stacking energy: -29.815 Base-Backbone interact. energy: -0.528 local terms energy: -36.443677 where: bonds (distance) C4'-P energy: -6.542 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.227 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -100.334488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.343578 (E_RNA) where: Base-Base interactions energy: -64.686 where: short stacking energy: -24.190 Base-Backbone interact. energy: -0.465 local terms energy: -35.193488 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -4.719 flat angles P-C4'-P energy: -6.145 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -98.789060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.789060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.792514 (E_RNA) where: Base-Base interactions energy: -69.988 where: short stacking energy: -28.363 Base-Backbone interact. energy: -0.245 local terms energy: -28.559009 where: bonds (distance) C4'-P energy: -2.260 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -6.646 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -96.410238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.410238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.504745 (E_RNA) where: Base-Base interactions energy: -64.846 where: short stacking energy: -25.765 Base-Backbone interact. energy: -0.920 local terms energy: -30.738786 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -5.244 flat angles C4'-P-C4' energy: -7.227 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -4.324 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -91.523485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.523485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.523589 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -28.100 Base-Backbone interact. energy: 0.899 local terms energy: -30.166886 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -2.445 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -7.083 Dist. restrs. and SS energy: 0.000 (S_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: 38 Temperature: 1.300000 Total energy: -98.920921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.920921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.920921 (E_RNA) where: Base-Base interactions energy: -65.306 where: short stacking energy: -27.603 Base-Backbone interact. energy: -0.478 local terms energy: -33.136735 where: bonds (distance) C4'-P energy: -4.975 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -7.807 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -5.888 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -99.855574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.855574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.877945 (E_RNA) where: Base-Base interactions energy: -66.146 where: short stacking energy: -28.097 Base-Backbone interact. energy: -0.180 local terms energy: -33.552210 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.773 flat angles C4'-P-C4' energy: -4.958 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -9.092 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -107.525043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.585422 (E_RNA) where: Base-Base interactions energy: -69.696 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.089 local terms energy: -37.800662 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -8.044 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -107.340722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.340722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.340722 (E_RNA) where: Base-Base interactions energy: -71.688 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.469 local terms energy: -35.183495 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -9.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -109.427501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.427501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.435499 (E_RNA) where: Base-Base interactions energy: -70.188 where: short stacking energy: -29.488 Base-Backbone interact. energy: -0.340 local terms energy: -38.907325 where: bonds (distance) C4'-P energy: -9.269 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -9.234 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -102.387265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.387265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474328 (E_RNA) where: Base-Base interactions energy: -68.761 where: short stacking energy: -28.770 Base-Backbone interact. energy: -1.289 local terms energy: -32.424143 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.641 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -6.337 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: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -99.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.500511 (E_RNA) where: Base-Base interactions energy: -63.770 where: short stacking energy: -23.717 Base-Backbone interact. energy: -0.003 local terms energy: -35.727042 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.137 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -100.704260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.704260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.933326 (E_RNA) where: Base-Base interactions energy: -65.314 where: short stacking energy: -27.151 Base-Backbone interact. energy: -0.914 local terms energy: -34.705647 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.590 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -93.267557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.267557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.289664 (E_RNA) where: Base-Base interactions energy: -64.478 where: short stacking energy: -27.482 Base-Backbone interact. energy: -0.013 local terms energy: -28.798739 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -4.088 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -97.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.141050 (E_RNA) where: Base-Base interactions energy: -65.971 where: short stacking energy: -28.425 Base-Backbone interact. energy: -1.334 local terms energy: -29.836810 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.701 flat angles P-C4'-P energy: -4.428 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -93.162375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.162375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.195932 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -25.060 Base-Backbone interact. energy: -0.048 local terms energy: -29.004881 where: bonds (distance) C4'-P energy: -6.218 bonds (distance) P-C4' energy: -6.094 flat angles C4'-P-C4' energy: -8.637 flat angles P-C4'-P energy: -3.684 tors. eta vs tors. theta energy: -4.371 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: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -91.369240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.369240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.621127 (E_RNA) where: Base-Base interactions energy: -61.588 where: short stacking energy: -23.990 Base-Backbone interact. energy: -0.122 local terms energy: -29.911222 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -5.994 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -106.753927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.753927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.033179 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -24.980 Base-Backbone interact. energy: -2.153 local terms energy: -38.280728 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -7.334 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -107.985092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.985092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.985092 (E_RNA) where: Base-Base interactions energy: -68.420 where: short stacking energy: -29.118 Base-Backbone interact. energy: -0.043 local terms energy: -39.521942 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.140 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -7.070 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -98.551654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.551654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.642232 (E_RNA) where: Base-Base interactions energy: -65.382 where: short stacking energy: -27.299 Base-Backbone interact. energy: -0.001 local terms energy: -33.259635 where: bonds (distance) C4'-P energy: -6.719 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -5.707 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -101.585002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.585002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.585002 (E_RNA) where: Base-Base interactions energy: -66.838 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.085 local terms energy: -34.661261 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.953 flat angles C4'-P-C4' energy: -9.061 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -7.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -100.568414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.568414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.585022 (E_RNA) where: Base-Base interactions energy: -67.940 where: short stacking energy: -22.218 Base-Backbone interact. energy: -0.305 local terms energy: -32.339969 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.662 flat angles P-C4'-P energy: -2.807 tors. eta vs tors. theta energy: -4.953 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -107.064826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.064826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.064826 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -33.333 Base-Backbone interact. energy: -0.025 local terms energy: -35.614969 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -93.714302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.714302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.726726 (E_RNA) where: Base-Base interactions energy: -65.140 where: short stacking energy: -25.214 Base-Backbone interact. energy: -0.001 local terms energy: -28.585423 where: bonds (distance) C4'-P energy: -6.919 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -3.384 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.766992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.766992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.812934 (E_RNA) where: Base-Base interactions energy: -64.634 where: short stacking energy: -28.763 Base-Backbone interact. energy: -0.004 local terms energy: -31.175421 where: bonds (distance) C4'-P energy: -7.717 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -96.891634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.891634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.910969 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -27.463 Base-Backbone interact. energy: -0.214 local terms energy: -31.396631 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -6.901 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -4.655 tors. eta vs tors. theta energy: -6.114 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: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -87.975944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.975944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.975944 (E_RNA) where: Base-Base interactions energy: -58.016 where: short stacking energy: -20.401 Base-Backbone interact. energy: 0.080 local terms energy: -30.039754 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -5.493 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -112.793359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.793359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.823321 (E_RNA) where: Base-Base interactions energy: -72.682 where: short stacking energy: -29.269 Base-Backbone interact. energy: -0.792 local terms energy: -39.349610 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -6.472 tors. eta vs tors. theta energy: -8.106 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: 41 Temperature: 0.950000 Total energy: -104.697714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.697714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.714736 (E_RNA) where: Base-Base interactions energy: -69.440 where: short stacking energy: -27.899 Base-Backbone interact. energy: 0.972 local terms energy: -36.247057 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -8.082 flat angles C4'-P-C4' energy: -6.335 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -102.959489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.959489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.959489 (E_RNA) where: Base-Base interactions energy: -68.135 where: short stacking energy: -25.399 Base-Backbone interact. energy: -0.069 local terms energy: -34.755565 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.812 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -102.968934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.968934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.968934 (E_RNA) where: Base-Base interactions energy: -65.829 where: short stacking energy: -32.728 Base-Backbone interact. energy: -0.000 local terms energy: -37.139635 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.517 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -7.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -103.151465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.190539 (E_RNA) where: Base-Base interactions energy: -65.695 where: short stacking energy: -26.292 Base-Backbone interact. energy: -1.539 local terms energy: -35.956330 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -6.610 tors. eta vs tors. theta energy: -6.822 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -100.468383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.468383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.513734 (E_RNA) where: Base-Base interactions energy: -63.466 where: short stacking energy: -25.781 Base-Backbone interact. energy: -1.321 local terms energy: -35.726730 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.492 flat angles P-C4'-P energy: -4.491 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -93.179715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.179715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.241518 (E_RNA) where: Base-Base interactions energy: -58.935 where: short stacking energy: -25.245 Base-Backbone interact. energy: -0.003 local terms energy: -34.304253 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -92.805669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.805669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.805669 (E_RNA) where: Base-Base interactions energy: -63.016 where: short stacking energy: -21.911 Base-Backbone interact. energy: -0.721 local terms energy: -29.068444 where: bonds (distance) C4'-P energy: -6.234 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -3.724 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -98.853964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.853964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.908725 (E_RNA) where: Base-Base interactions energy: -67.279 where: short stacking energy: -27.948 Base-Backbone interact. energy: -0.622 local terms energy: -31.008431 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -9.015 flat angles P-C4'-P energy: -3.042 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -89.146054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.146054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.184484 (E_RNA) where: Base-Base interactions energy: -63.758 where: short stacking energy: -24.874 Base-Backbone interact. energy: 0.005 local terms energy: -25.431405 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -4.488 tors. eta vs tors. theta energy: -4.095 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -105.555916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.555916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.600542 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -31.818 Base-Backbone interact. energy: -0.928 local terms energy: -33.013441 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -5.013 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -106.478439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.478439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.478439 (E_RNA) where: Base-Base interactions energy: -71.257 where: short stacking energy: -29.897 Base-Backbone interact. energy: -1.872 local terms energy: -33.350090 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.331 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -4.417 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -104.833499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.833499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.849506 (E_RNA) where: Base-Base interactions energy: -69.561 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.008 local terms energy: -35.279585 where: bonds (distance) C4'-P energy: -4.520 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -6.623 tors. eta vs tors. theta energy: -6.985 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: 42 Temperature: 1.050000 Total energy: -101.598250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.598250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.636996 (E_RNA) where: Base-Base interactions energy: -65.607 where: short stacking energy: -20.983 Base-Backbone interact. energy: -0.123 local terms energy: -35.907935 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.348 flat angles C4'-P-C4' energy: -7.414 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -7.584 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: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -99.154987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154987 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -24.441 Base-Backbone interact. energy: -0.399 local terms energy: -33.938799 where: bonds (distance) C4'-P energy: -7.054 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -100.436677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.436677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.448661 (E_RNA) where: Base-Base interactions energy: -66.826 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.217 local terms energy: -33.405284 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -2.100 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -94.286955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.286955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.426528 (E_RNA) where: Base-Base interactions energy: -62.543 where: short stacking energy: -26.757 Base-Backbone interact. energy: -0.112 local terms energy: -31.771729 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -4.238 flat angles P-C4'-P energy: -3.062 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -94.817815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.817815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.982254 (E_RNA) where: Base-Base interactions energy: -60.982 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.052 local terms energy: -33.948952 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -7.035 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -6.211 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: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -94.187580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.187580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.599501 (E_RNA) where: Base-Base interactions energy: -58.270 where: short stacking energy: -26.308 Base-Backbone interact. energy: -1.039 local terms energy: -35.290243 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.131 flat angles C4'-P-C4' energy: -8.858 flat angles P-C4'-P energy: -3.832 tors. eta vs tors. theta energy: -7.757 Dist. restrs. and SS energy: 0.412 (S_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: 42 Temperature: 1.350000 Total energy: -96.008756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.008756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.055940 (E_RNA) where: Base-Base interactions energy: -67.349 where: short stacking energy: -22.865 Base-Backbone interact. energy: -0.170 local terms energy: -28.536368 where: bonds (distance) C4'-P energy: -3.738 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -5.043 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -107.747503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758809 (E_RNA) where: Base-Base interactions energy: -71.576 where: short stacking energy: -31.375 Base-Backbone interact. energy: -1.287 local terms energy: -34.895758 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.720 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -6.827 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: 43 Temperature: 0.950000 Total energy: -107.324361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.324361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.339600 (E_RNA) where: Base-Base interactions energy: -70.291 where: short stacking energy: -29.150 Base-Backbone interact. energy: -1.366 local terms energy: -35.682087 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -7.514 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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -106.344160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.344160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.344160 (E_RNA) where: Base-Base interactions energy: -71.111 where: short stacking energy: -27.440 Base-Backbone interact. energy: -1.667 local terms energy: -33.565831 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.930 flat angles P-C4'-P energy: -5.522 tors. eta vs tors. theta energy: -7.138 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -102.662021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.662021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676553 (E_RNA) where: Base-Base interactions energy: -67.748 where: short stacking energy: -23.292 Base-Backbone interact. energy: -0.004 local terms energy: -34.924613 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -96.313989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.313989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.332641 (E_RNA) where: Base-Base interactions energy: -64.375 where: short stacking energy: -25.344 Base-Backbone interact. energy: -0.517 local terms energy: -31.440575 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.380 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -3.976 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: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -98.857749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.857749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.858085 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -27.269 Base-Backbone interact. energy: -1.047 local terms energy: -30.397361 where: bonds (distance) C4'-P energy: -6.867 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -3.009 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -6.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -94.066786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.066786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.076531 (E_RNA) where: Base-Base interactions energy: -61.934 where: short stacking energy: -23.438 Base-Backbone interact. energy: -0.935 local terms energy: -31.206839 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -6.309 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -91.445406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.445406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.590892 (E_RNA) where: Base-Base interactions energy: -59.982 where: short stacking energy: -22.712 Base-Backbone interact. energy: -0.704 local terms energy: -30.905448 where: bonds (distance) C4'-P energy: -4.925 bonds (distance) P-C4' energy: -7.935 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -94.978506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.978506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.978506 (E_RNA) where: Base-Base interactions energy: -64.785 where: short stacking energy: -30.251 Base-Backbone interact. energy: -0.552 local terms energy: -29.641966 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -2.933 tors. eta vs tors. theta energy: -7.472 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -72.465481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.465481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.713805 (E_RNA) where: Base-Base interactions energy: -44.480 where: short stacking energy: -15.075 Base-Backbone interact. energy: -0.092 local terms energy: -28.140924 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -6.618 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -1.208 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: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -103.726905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.726905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.812339 (E_RNA) where: Base-Base interactions energy: -69.167 where: short stacking energy: -29.234 Base-Backbone interact. energy: -0.801 local terms energy: -33.844375 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -5.793 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -109.384560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.384560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426950 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -29.921 Base-Backbone interact. energy: -1.223 local terms energy: -38.021742 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.296 flat angles C4'-P-C4' energy: -6.663 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -107.062333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.062333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090287 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.043 local terms energy: -38.307238 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -7.263 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -7.832 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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -101.098855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.098855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.191613 (E_RNA) where: Base-Base interactions energy: -67.067 where: short stacking energy: -23.795 Base-Backbone interact. energy: -0.349 local terms energy: -33.775593 where: bonds (distance) C4'-P energy: -6.723 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -8.246 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -94.810620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878840 (E_RNA) where: Base-Base interactions energy: -65.789 where: short stacking energy: -27.719 Base-Backbone interact. energy: -0.203 local terms energy: -28.887301 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -5.644 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: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -108.176997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.176997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.176997 (E_RNA) where: Base-Base interactions energy: -70.225 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.046 local terms energy: -37.905864 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -5.284 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: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -95.959354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.959354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.962344 (E_RNA) where: Base-Base interactions energy: -61.362 where: short stacking energy: -28.065 Base-Backbone interact. energy: -0.003 local terms energy: -34.597004 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -8.405 flat angles P-C4'-P energy: -3.588 tors. eta vs tors. theta energy: -7.612 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: 44 Temperature: 1.250000 Total energy: -94.158893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.226197 (E_RNA) where: Base-Base interactions energy: -62.148 where: short stacking energy: -24.151 Base-Backbone interact. energy: -1.033 local terms energy: -31.044616 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -4.712 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: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -91.116488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.157701 (E_RNA) where: Base-Base interactions energy: -63.130 where: short stacking energy: -27.992 Base-Backbone interact. energy: -0.000 local terms energy: -28.027168 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -6.674 flat angles P-C4'-P energy: 1.182 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -84.216152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.216152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.562404 (E_RNA) where: Base-Base interactions energy: -58.055 where: short stacking energy: -21.039 Base-Backbone interact. energy: -0.016 local terms energy: -26.490592 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -1.811 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 0.346 (S_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: 45 Temperature: 0.900000 Total energy: -107.955449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.955449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.030900 (E_RNA) where: Base-Base interactions energy: -70.902 where: short stacking energy: -29.052 Base-Backbone interact. energy: -0.151 local terms energy: -36.978330 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -6.184 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -105.892151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.892151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937624 (E_RNA) where: Base-Base interactions energy: -70.973 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.002 local terms energy: -34.963129 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -7.124 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: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -107.320316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.320316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.349032 (E_RNA) where: Base-Base interactions energy: -70.830 where: short stacking energy: -29.079 Base-Backbone interact. energy: -1.457 local terms energy: -35.062758 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -7.351 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -102.745035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.745035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.745035 (E_RNA) where: Base-Base interactions energy: -65.583 where: short stacking energy: -26.110 Base-Backbone interact. energy: -2.264 local terms energy: -34.898795 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -6.324 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -6.529 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: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -105.495503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.495503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.495503 (E_RNA) where: Base-Base interactions energy: -70.978 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.113 local terms energy: -34.405247 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -6.422 flat angles C4'-P-C4' energy: -7.782 flat angles P-C4'-P energy: -5.604 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -100.962553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.962553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.143093 (E_RNA) where: Base-Base interactions energy: -62.648 where: short stacking energy: -28.489 Base-Backbone interact. energy: -1.681 local terms energy: -36.814096 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -8.932 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -102.332825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.332825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.347229 (E_RNA) where: Base-Base interactions energy: -68.108 where: short stacking energy: -24.479 Base-Backbone interact. energy: -0.943 local terms energy: -33.296180 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -5.931 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -97.837572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.837572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.950524 (E_RNA) where: Base-Base interactions energy: -63.749 where: short stacking energy: -24.193 Base-Backbone interact. energy: -0.473 local terms energy: -33.729005 where: bonds (distance) C4'-P energy: -4.677 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.765 flat angles P-C4'-P energy: -3.775 tors. eta vs tors. theta energy: -7.930 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -94.035032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.035032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.133173 (E_RNA) where: Base-Base interactions energy: -60.352 where: short stacking energy: -23.197 Base-Backbone interact. energy: -0.091 local terms energy: -33.691035 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.235 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -89.957150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.957150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.110093 (E_RNA) where: Base-Base interactions energy: -62.377 where: short stacking energy: -25.188 Base-Backbone interact. energy: -0.014 local terms energy: -27.718944 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.048 flat angles C4'-P-C4' energy: -2.592 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -108.608159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.608159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.628390 (E_RNA) where: Base-Base interactions energy: -75.588 where: short stacking energy: -30.307 Base-Backbone interact. energy: -0.294 local terms energy: -32.746482 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -6.723 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: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -106.704025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.704025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.704025 (E_RNA) where: Base-Base interactions energy: -67.644 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.000 local terms energy: -39.059926 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -6.038 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: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -103.264648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.348727 (E_RNA) where: Base-Base interactions energy: -70.893 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.007 local terms energy: -32.448487 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -104.384714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.384714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.384714 (E_RNA) where: Base-Base interactions energy: -72.549 where: short stacking energy: -30.179 Base-Backbone interact. energy: -0.278 local terms energy: -31.557463 where: bonds (distance) C4'-P energy: -4.781 bonds (distance) P-C4' energy: -7.818 flat angles C4'-P-C4' energy: -6.253 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -107.649288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.649288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.649288 (E_RNA) where: Base-Base interactions energy: -68.418 where: short stacking energy: -31.273 Base-Backbone interact. energy: -0.850 local terms energy: -38.381300 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.087 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -8.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -97.911316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.911316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.911316 (E_RNA) where: Base-Base interactions energy: -63.052 where: short stacking energy: -23.489 Base-Backbone interact. energy: -0.643 local terms energy: -34.216730 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -5.772 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -5.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -99.511110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.511110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.900093 (E_RNA) where: Base-Base interactions energy: -63.768 where: short stacking energy: -25.907 Base-Backbone interact. energy: -0.373 local terms energy: -35.759100 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -92.775285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.775285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.775285 (E_RNA) where: Base-Base interactions energy: -64.941 where: short stacking energy: -24.179 Base-Backbone interact. energy: -1.849 local terms energy: -25.984614 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -5.560 flat angles C4'-P-C4' energy: -3.725 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -5.034 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -94.813424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.813424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.844551 (E_RNA) where: Base-Base interactions energy: -66.088 where: short stacking energy: -22.789 Base-Backbone interact. energy: -0.296 local terms energy: -28.460664 where: bonds (distance) C4'-P energy: -4.778 bonds (distance) P-C4' energy: -5.956 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -6.013 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: 7 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -91.906927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.906927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.991448 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -21.680 Base-Backbone interact. energy: -0.049 local terms energy: -32.142073 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -6.752 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -5.193 tors. eta vs tors. theta energy: -3.424 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -102.932131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.072678 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.000 local terms energy: -34.643960 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: -2.733 tors. eta vs tors. theta energy: -6.594 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: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -107.657801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.657801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.657801 (E_RNA) where: Base-Base interactions energy: -71.091 where: short stacking energy: -30.130 Base-Backbone interact. energy: -1.293 local terms energy: -35.274409 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -7.562 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_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: 47 Temperature: 1.000000 Total energy: -108.626988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.626988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.626988 (E_RNA) where: Base-Base interactions energy: -70.356 where: short stacking energy: -28.838 Base-Backbone interact. energy: -1.565 local terms energy: -36.706019 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -6.509 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -7.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -102.536337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.536337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.540535 (E_RNA) where: Base-Base interactions energy: -71.512 where: short stacking energy: -29.678 Base-Backbone interact. energy: -0.985 local terms energy: -30.043053 where: bonds (distance) C4'-P energy: -4.484 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.432 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -102.687894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.687894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.723865 (E_RNA) where: Base-Base interactions energy: -65.847 where: short stacking energy: -27.070 Base-Backbone interact. energy: -0.053 local terms energy: -36.823637 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.048 flat angles P-C4'-P energy: -5.979 tors. eta vs tors. theta energy: -9.116 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: 47 Temperature: 1.150000 Total energy: -101.011020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.011020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.255994 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.000 local terms energy: -35.060461 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.766 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -99.557700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.557700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.601064 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -29.100 Base-Backbone interact. energy: -0.981 local terms energy: -31.480986 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -4.378 tors. eta vs tors. theta energy: -6.529 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -93.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.450724 (E_RNA) where: Base-Base interactions energy: -62.326 where: short stacking energy: -23.700 Base-Backbone interact. energy: 0.124 local terms energy: -31.249356 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -3.900 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -6.193 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: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -89.622310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.622310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.622310 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -18.824 Base-Backbone interact. energy: -0.061 local terms energy: -28.427587 where: bonds (distance) C4'-P energy: -3.579 bonds (distance) P-C4' energy: -8.504 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -5.751 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -89.134078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.134078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.148432 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -22.442 Base-Backbone interact. energy: -1.047 local terms energy: -28.049846 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -7.583 flat angles C4'-P-C4' energy: -6.129 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -3.677 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: 48 Temperature: 0.900000 Total energy: -108.864362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.864362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907075 (E_RNA) where: Base-Base interactions energy: -69.016 where: short stacking energy: -29.616 Base-Backbone interact. energy: -1.396 local terms energy: -38.494482 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -107.747812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.747812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835327 (E_RNA) where: Base-Base interactions energy: -70.294 where: short stacking energy: -29.461 Base-Backbone interact. energy: -0.370 local terms energy: -37.171475 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.995 flat angles P-C4'-P energy: -5.837 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -108.248339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.248339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.263423 (E_RNA) where: Base-Base interactions energy: -73.799 where: short stacking energy: -30.291 Base-Backbone interact. energy: -0.460 local terms energy: -34.004388 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -6.198 flat angles C4'-P-C4' energy: -5.695 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -9.739 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: 48 Temperature: 1.050000 Total energy: -106.271150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.271150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.271150 (E_RNA) where: Base-Base interactions energy: -65.469 where: short stacking energy: -22.662 Base-Backbone interact. energy: -1.342 local terms energy: -39.460565 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -99.971976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.971976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.115299 (E_RNA) where: Base-Base interactions energy: -65.342 where: short stacking energy: -27.610 Base-Backbone interact. energy: -1.188 local terms energy: -33.584674 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -6.492 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -99.436990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.436990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.440465 (E_RNA) where: Base-Base interactions energy: -66.994 where: short stacking energy: -27.485 Base-Backbone interact. energy: -1.732 local terms energy: -30.714816 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -6.215 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -5.935 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -101.947200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.947200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.949382 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -24.501 Base-Backbone interact. energy: -0.464 local terms energy: -35.672881 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -2.326 tors. eta vs tors. theta energy: -9.194 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: 48 Temperature: 1.250000 Total energy: -97.603980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.603980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.637235 (E_RNA) where: Base-Base interactions energy: -66.515 where: short stacking energy: -24.545 Base-Backbone interact. energy: -0.002 local terms energy: -31.120226 where: bonds (distance) C4'-P energy: -4.959 bonds (distance) P-C4' energy: -6.960 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -94.241305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.241305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.296699 (E_RNA) where: Base-Base interactions energy: -61.031 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.000 local terms energy: -33.265210 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -4.133 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: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -90.602079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.602079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.639222 (E_RNA) where: Base-Base interactions energy: -60.242 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.005 local terms energy: -30.392428 where: bonds (distance) C4'-P energy: -5.782 bonds (distance) P-C4' energy: -5.990 flat angles C4'-P-C4' energy: -6.622 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.913 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -106.221942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.221942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.236450 (E_RNA) where: Base-Base interactions energy: -68.524 where: short stacking energy: -26.371 Base-Backbone interact. energy: -1.423 local terms energy: -36.289890 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -7.168 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -8.223 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: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -107.786461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.786461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.810759 (E_RNA) where: Base-Base interactions energy: -70.263 where: short stacking energy: -29.139 Base-Backbone interact. energy: -1.684 local terms energy: -35.863766 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.312 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -6.934 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: 49 Temperature: 1.000000 Total energy: -106.088172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.088172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.176634 (E_RNA) where: Base-Base interactions energy: -70.046 where: short stacking energy: -29.809 Base-Backbone interact. energy: -0.343 local terms energy: -35.786957 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -6.582 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -103.245090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.258507 (E_RNA) where: Base-Base interactions energy: -67.078 where: short stacking energy: -26.677 Base-Backbone interact. energy: -0.650 local terms energy: -35.530475 where: bonds (distance) C4'-P energy: -5.534 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -5.877 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -104.147810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.147810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.162338 (E_RNA) where: Base-Base interactions energy: -70.278 where: short stacking energy: -29.232 Base-Backbone interact. energy: -1.147 local terms energy: -32.737386 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -5.478 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -7.164 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -95.628200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.628200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653885 (E_RNA) where: Base-Base interactions energy: -62.310 where: short stacking energy: -21.407 Base-Backbone interact. energy: -0.764 local terms energy: -32.579543 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.581 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -6.701 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: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -91.072090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.072090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.162951 (E_RNA) where: Base-Base interactions energy: -60.641 where: short stacking energy: -26.585 Base-Backbone interact. energy: -0.057 local terms energy: -30.464953 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -0.396 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -95.562691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.562691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.595468 (E_RNA) where: Base-Base interactions energy: -58.756 where: short stacking energy: -19.518 Base-Backbone interact. energy: -0.287 local terms energy: -36.552452 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.891 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.151 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: 49 Temperature: 1.300000 Total energy: -93.241466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.241466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.241466 (E_RNA) where: Base-Base interactions energy: -65.237 where: short stacking energy: -24.524 Base-Backbone interact. energy: -0.212 local terms energy: -27.792370 where: bonds (distance) C4'-P energy: -1.804 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -8.302 flat angles P-C4'-P energy: -4.069 tors. eta vs tors. theta energy: -6.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -85.536482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.651201 (E_RNA) where: Base-Base interactions energy: -59.290 where: short stacking energy: -25.184 Base-Backbone interact. energy: -0.024 local terms energy: -26.337285 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -5.339 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -1.720 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -107.092570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.092570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.092570 (E_RNA) where: Base-Base interactions energy: -74.035 where: short stacking energy: -30.632 Base-Backbone interact. energy: -1.055 local terms energy: -32.002126 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -108.156839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.156839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.193514 (E_RNA) where: Base-Base interactions energy: -72.418 where: short stacking energy: -27.363 Base-Backbone interact. energy: -0.335 local terms energy: -35.441483 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -2.771 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -109.696865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.696865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.696865 (E_RNA) where: Base-Base interactions energy: -70.072 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.950 local terms energy: -38.674548 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -106.737750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.737750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.791389 (E_RNA) where: Base-Base interactions energy: -70.748 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.672 local terms energy: -35.371539 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -6.469 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -101.734026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.734026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.879895 (E_RNA) where: Base-Base interactions energy: -64.923 where: short stacking energy: -24.166 Base-Backbone interact. energy: -0.096 local terms energy: -36.860954 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -6.981 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -100.882527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.882527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.920633 (E_RNA) where: Base-Base interactions energy: -66.448 where: short stacking energy: -25.629 Base-Backbone interact. energy: -0.006 local terms energy: -34.466910 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -5.667 flat angles C4'-P-C4' energy: -8.386 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -99.097327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.097327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.138739 (E_RNA) where: Base-Base interactions energy: -65.022 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.048 local terms energy: -34.068867 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.857 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -95.271500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.271500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.333032 (E_RNA) where: Base-Base interactions energy: -68.387 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.359 local terms energy: -26.586859 where: bonds (distance) C4'-P energy: -6.649 bonds (distance) P-C4' energy: -4.952 flat angles C4'-P-C4' energy: -7.361 flat angles P-C4'-P energy: -2.801 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -93.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.244028 (E_RNA) where: Base-Base interactions energy: -61.981 where: short stacking energy: -24.734 Base-Backbone interact. energy: -0.641 local terms energy: -30.622523 where: bonds (distance) C4'-P energy: -4.860 bonds (distance) P-C4' energy: -4.266 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -7.461 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: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -86.105501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.105501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.158638 (E_RNA) where: Base-Base interactions energy: -57.611 where: short stacking energy: -22.875 Base-Backbone interact. energy: -0.056 local terms energy: -28.491502 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -6.189 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -4.154 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -109.373643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.390351 (E_RNA) where: Base-Base interactions energy: -71.668 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.257 local terms energy: -37.465336 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -105.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.387345 (E_RNA) where: Base-Base interactions energy: -69.290 where: short stacking energy: -28.905 Base-Backbone interact. energy: -0.418 local terms energy: -35.679219 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.294 flat angles P-C4'-P energy: -1.892 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -109.314958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.314958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.314958 (E_RNA) where: Base-Base interactions energy: -70.918 where: short stacking energy: -27.169 Base-Backbone interact. energy: -0.264 local terms energy: -38.133657 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -103.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.755374 (E_RNA) where: Base-Base interactions energy: -68.089 where: short stacking energy: -28.919 Base-Backbone interact. energy: -1.346 local terms energy: -34.320752 where: bonds (distance) C4'-P energy: -5.937 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.335 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -6.618 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -104.111383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.111383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.113167 (E_RNA) where: Base-Base interactions energy: -73.899 where: short stacking energy: -30.670 Base-Backbone interact. energy: -0.126 local terms energy: -30.087907 where: bonds (distance) C4'-P energy: -7.037 bonds (distance) P-C4' energy: -6.089 flat angles C4'-P-C4' energy: -4.540 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -8.259 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -99.399974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.399974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.480117 (E_RNA) where: Base-Base interactions energy: -62.076 where: short stacking energy: -24.611 Base-Backbone interact. energy: -0.997 local terms energy: -36.406754 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -5.718 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -98.165255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.165255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.311864 (E_RNA) where: Base-Base interactions energy: -66.417 where: short stacking energy: -26.875 Base-Backbone interact. energy: -0.069 local terms energy: -31.826545 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -8.049 flat angles P-C4'-P energy: -1.230 tors. eta vs tors. theta energy: -8.603 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -95.300439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.300439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.340494 (E_RNA) where: Base-Base interactions energy: -65.551 where: short stacking energy: -22.158 Base-Backbone interact. energy: -1.385 local terms energy: -28.404289 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -5.246 flat angles C4'-P-C4' energy: -6.792 flat angles P-C4'-P energy: -3.985 tors. eta vs tors. theta energy: -4.731 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: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -98.288125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.288125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.406582 (E_RNA) where: Base-Base interactions energy: -63.490 where: short stacking energy: -29.985 Base-Backbone interact. energy: -0.647 local terms energy: -34.270007 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -5.032 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -88.900423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.900423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.972073 (E_RNA) where: Base-Base interactions energy: -56.541 where: short stacking energy: -24.735 Base-Backbone interact. energy: -0.001 local terms energy: -32.431006 where: bonds (distance) C4'-P energy: -5.182 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -6.481 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -106.504166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.504166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.504166 (E_RNA) where: Base-Base interactions energy: -71.737 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.414 local terms energy: -34.353248 where: bonds (distance) C4'-P energy: -6.743 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -4.630 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -108.411386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.411386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.411386 (E_RNA) where: Base-Base interactions energy: -70.962 where: short stacking energy: -28.140 Base-Backbone interact. energy: -0.390 local terms energy: -37.059885 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -5.569 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -103.185203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.255706 (E_RNA) where: Base-Base interactions energy: -68.472 where: short stacking energy: -28.273 Base-Backbone interact. energy: -0.004 local terms energy: -34.779794 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.653 flat angles P-C4'-P energy: -0.780 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -100.060391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.060391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.451811 (E_RNA) where: Base-Base interactions energy: -66.993 where: short stacking energy: -26.050 Base-Backbone interact. energy: -1.569 local terms energy: -31.889996 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -3.208 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -98.969895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.969895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.969895 (E_RNA) where: Base-Base interactions energy: -67.618 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.001 local terms energy: -31.351078 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -7.351 flat angles C4'-P-C4' energy: -6.135 flat angles P-C4'-P energy: -4.722 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -102.520425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.520425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.520425 (E_RNA) where: Base-Base interactions energy: -68.271 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.732 local terms energy: -33.517544 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -5.965 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -6.604 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -101.992447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.992447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136482 (E_RNA) where: Base-Base interactions energy: -69.648 where: short stacking energy: -29.364 Base-Backbone interact. energy: -0.062 local terms energy: -32.426016 where: bonds (distance) C4'-P energy: -5.654 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -1.428 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -95.011905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.011905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.013967 (E_RNA) where: Base-Base interactions energy: -58.945 where: short stacking energy: -23.360 Base-Backbone interact. energy: -0.072 local terms energy: -35.997594 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -6.329 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: 52 Temperature: 1.300000 Total energy: -90.908204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.908204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.976568 (E_RNA) where: Base-Base interactions energy: -60.266 where: short stacking energy: -23.104 Base-Backbone interact. energy: -0.028 local terms energy: -30.682075 where: bonds (distance) C4'-P energy: -7.724 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.223 flat angles P-C4'-P energy: -0.708 tors. eta vs tors. theta energy: -7.200 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -91.461890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.461890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.517953 (E_RNA) where: Base-Base interactions energy: -66.247 where: short stacking energy: -22.555 Base-Backbone interact. energy: -0.030 local terms energy: -25.241076 where: bonds (distance) C4'-P energy: -4.024 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -6.428 flat angles P-C4'-P energy: -1.051 tors. eta vs tors. theta energy: -5.799 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -108.205289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.205289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.205289 (E_RNA) where: Base-Base interactions energy: -71.397 where: short stacking energy: -29.854 Base-Backbone interact. energy: -0.208 local terms energy: -36.600714 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -5.940 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -9.212 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -107.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.004722 (E_RNA) where: Base-Base interactions energy: -71.488 where: short stacking energy: -30.416 Base-Backbone interact. energy: -1.060 local terms energy: -35.456557 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.503 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -7.160 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -101.986847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.986847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.013171 (E_RNA) where: Base-Base interactions energy: -69.190 where: short stacking energy: -28.537 Base-Backbone interact. energy: -0.285 local terms energy: -32.538629 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -4.720 flat angles C4'-P-C4' energy: -8.521 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -7.853 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -102.493175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.493175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550434 (E_RNA) where: Base-Base interactions energy: -63.965 where: short stacking energy: -26.673 Base-Backbone interact. energy: -1.497 local terms energy: -37.088489 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -7.859 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -7.407 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -102.349558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349558 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -27.615 Base-Backbone interact. energy: -1.727 local terms energy: -31.780007 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -4.721 tors. eta vs tors. theta energy: -5.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -107.310621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.311090 (E_RNA) where: Base-Base interactions energy: -70.321 where: short stacking energy: -31.737 Base-Backbone interact. energy: -0.685 local terms energy: -36.304621 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -3.984 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -97.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072016 (E_RNA) where: Base-Base interactions energy: -62.102 where: short stacking energy: -27.448 Base-Backbone interact. energy: -1.401 local terms energy: -33.569199 where: bonds (distance) C4'-P energy: -4.234 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -6.012 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: 53 Temperature: 1.250000 Total energy: -93.056394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.139803 (E_RNA) where: Base-Base interactions energy: -64.767 where: short stacking energy: -28.845 Base-Backbone interact. energy: 0.198 local terms energy: -28.570672 where: bonds (distance) C4'-P energy: -3.878 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -6.582 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -96.955284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.955284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.054894 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -25.762 Base-Backbone interact. energy: 0.078 local terms energy: -36.122152 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.593 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -6.153 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -95.223834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.223834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.235249 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -23.240 Base-Backbone interact. energy: -1.015 local terms energy: -30.913677 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -6.783 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -4.247 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -108.143306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.143306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.143306 (E_RNA) where: Base-Base interactions energy: -71.473 where: short stacking energy: -29.415 Base-Backbone interact. energy: -1.299 local terms energy: -35.372023 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -7.693 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -5.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -108.783194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.783194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.806495 (E_RNA) where: Base-Base interactions energy: -73.749 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.037 local terms energy: -35.021383 where: bonds (distance) C4'-P energy: -7.399 bonds (distance) P-C4' energy: -6.137 flat angles C4'-P-C4' energy: -8.289 flat angles P-C4'-P energy: -4.297 tors. eta vs tors. theta energy: -8.899 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.473926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.473926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.473926 (E_RNA) where: Base-Base interactions energy: -67.479 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.506 local terms energy: -38.488128 where: bonds (distance) C4'-P energy: -6.007 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -8.073 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -104.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.074882 (E_RNA) where: Base-Base interactions energy: -70.544 where: short stacking energy: -29.340 Base-Backbone interact. energy: -0.046 local terms energy: -33.485010 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -7.749 flat angles C4'-P-C4' energy: -6.742 flat angles P-C4'-P energy: -3.550 tors. eta vs tors. theta energy: -8.059 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: 54 Temperature: 1.100000 Total energy: -104.198559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.198559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.286043 (E_RNA) where: Base-Base interactions energy: -67.276 where: short stacking energy: -29.418 Base-Backbone interact. energy: -0.000 local terms energy: -37.010150 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.895 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -10.052 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: 54 Temperature: 1.150000 Total energy: -104.261509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.261509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.363569 (E_RNA) where: Base-Base interactions energy: -68.530 where: short stacking energy: -28.743 Base-Backbone interact. energy: -0.258 local terms energy: -35.575201 where: bonds (distance) C4'-P energy: -6.615 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -7.820 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: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -95.523528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.523528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.526854 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -24.803 Base-Backbone interact. energy: 0.372 local terms energy: -31.427822 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.502 flat angles C4'-P-C4' energy: -3.813 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -6.937 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: 54 Temperature: 1.250000 Total energy: -93.698255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.698255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.813522 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.000 local terms energy: -31.299059 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -6.583 flat angles C4'-P-C4' energy: -7.184 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -88.077950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.077950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.355969 (E_RNA) where: Base-Base interactions energy: -57.469 where: short stacking energy: -19.477 Base-Backbone interact. energy: -0.045 local terms energy: -30.841873 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.032 flat angles P-C4'-P energy: -0.643 tors. eta vs tors. theta energy: -6.481 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: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -83.328662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.328662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.387571 (E_RNA) where: Base-Base interactions energy: -58.611 where: short stacking energy: -21.868 Base-Backbone interact. energy: -0.007 local terms energy: -24.769876 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.173 flat angles P-C4'-P energy: 0.309 tors. eta vs tors. theta energy: -3.740 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -107.095763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.095763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.118720 (E_RNA) where: Base-Base interactions energy: -69.642 where: short stacking energy: -29.265 Base-Backbone interact. energy: -0.722 local terms energy: -36.754558 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -9.025 flat angles P-C4'-P energy: -5.583 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -109.376136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376136 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.071 local terms energy: -35.400241 where: bonds (distance) C4'-P energy: -8.647 bonds (distance) P-C4' energy: -7.365 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -8.621 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: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -107.567654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.592290 (E_RNA) where: Base-Base interactions energy: -70.472 where: short stacking energy: -29.616 Base-Backbone interact. energy: -1.574 local terms energy: -35.546647 where: bonds (distance) C4'-P energy: -7.567 bonds (distance) P-C4' energy: -6.659 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -7.345 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -105.989477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.989477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.007863 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -30.172 Base-Backbone interact. energy: -0.281 local terms energy: -33.463309 where: bonds (distance) C4'-P energy: -7.107 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -5.930 tors. eta vs tors. theta energy: -4.436 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: 55 Temperature: 1.100000 Total energy: -102.316141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.316141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.324840 (E_RNA) where: Base-Base interactions energy: -66.893 where: short stacking energy: -27.645 Base-Backbone interact. energy: -0.413 local terms energy: -35.018997 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -5.418 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -9.808 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -100.216234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.216234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.216234 (E_RNA) where: Base-Base interactions energy: -68.191 where: short stacking energy: -27.353 Base-Backbone interact. energy: -0.034 local terms energy: -31.991409 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.225 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -98.666834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.666834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.902285 (E_RNA) where: Base-Base interactions energy: -64.006 where: short stacking energy: -28.287 Base-Backbone interact. energy: -0.016 local terms energy: -34.879875 where: bonds (distance) C4'-P energy: -5.254 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -93.250013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.250013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.250013 (E_RNA) where: Base-Base interactions energy: -67.150 where: short stacking energy: -28.090 Base-Backbone interact. energy: -0.418 local terms energy: -25.681191 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -1.925 flat angles P-C4'-P energy: -2.087 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: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -95.050148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.050148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.050148 (E_RNA) where: Base-Base interactions energy: -62.545 where: short stacking energy: -23.537 Base-Backbone interact. energy: 0.502 local terms energy: -33.007275 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -5.613 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -98.097191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.097191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.441098 (E_RNA) where: Base-Base interactions energy: -63.749 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.118 local terms energy: -34.574167 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -1.850 tors. eta vs tors. theta energy: -8.409 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -108.646416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.646416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693036 (E_RNA) where: Base-Base interactions energy: -73.645 where: short stacking energy: -29.661 Base-Backbone interact. energy: -1.890 local terms energy: -33.157639 where: bonds (distance) C4'-P energy: -7.260 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -106.333416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349779 (E_RNA) where: Base-Base interactions energy: -68.625 where: short stacking energy: -28.540 Base-Backbone interact. energy: -1.190 local terms energy: -36.535257 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -105.471006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.471006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.552514 (E_RNA) where: Base-Base interactions energy: -69.128 where: short stacking energy: -31.336 Base-Backbone interact. energy: -1.288 local terms energy: -35.135731 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -6.748 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -106.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.571463 (E_RNA) where: Base-Base interactions energy: -68.977 where: short stacking energy: -27.193 Base-Backbone interact. energy: -0.198 local terms energy: -37.396444 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -7.201 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -100.403307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.403307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.485989 (E_RNA) where: Base-Base interactions energy: -67.894 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.005 local terms energy: -32.586829 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.194 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -103.652145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.652145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.696692 (E_RNA) where: Base-Base interactions energy: -67.392 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.817 local terms energy: -35.488027 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -8.694 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -98.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.612216 (E_RNA) where: Base-Base interactions energy: -65.929 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.001 local terms energy: -32.681924 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -6.718 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -95.816929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.816929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838454 (E_RNA) where: Base-Base interactions energy: -61.211 where: short stacking energy: -21.245 Base-Backbone interact. energy: -0.025 local terms energy: -34.602692 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -3.940 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -93.253124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.253124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.253124 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.399 local terms energy: -31.252550 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -5.511 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -86.742183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.742183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.765909 (E_RNA) where: Base-Base interactions energy: -55.957 where: short stacking energy: -23.214 Base-Backbone interact. energy: -0.064 local terms energy: -30.745045 where: bonds (distance) C4'-P energy: -5.482 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -5.592 tors. eta vs tors. theta energy: -2.546 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: 57 Temperature: 0.900000 Total energy: -107.570249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.570249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.570249 (E_RNA) where: Base-Base interactions energy: -71.261 where: short stacking energy: -30.333 Base-Backbone interact. energy: -1.076 local terms energy: -35.233273 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -5.641 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -8.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.184635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.184635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.204729 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.933 local terms energy: -34.547522 where: bonds (distance) C4'-P energy: -5.279 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -4.327 tors. eta vs tors. theta energy: -6.316 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -106.334057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.334057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349413 (E_RNA) where: Base-Base interactions energy: -70.290 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.750 local terms energy: -35.310381 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -8.025 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: 57 Temperature: 1.050000 Total energy: -105.677213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.677213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.844403 (E_RNA) where: Base-Base interactions energy: -65.911 where: short stacking energy: -27.826 Base-Backbone interact. energy: -0.954 local terms energy: -38.979875 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.842 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -8.330 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -103.076431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.076431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.102766 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -29.562 Base-Backbone interact. energy: -1.600 local terms energy: -32.874724 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -5.782 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -94.494333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.494333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.504464 (E_RNA) where: Base-Base interactions energy: -62.571 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.273 local terms energy: -31.660090 where: bonds (distance) C4'-P energy: -6.320 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -3.524 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: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -101.882643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.882643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.882643 (E_RNA) where: Base-Base interactions energy: -70.940 where: short stacking energy: -28.087 Base-Backbone interact. energy: -1.393 local terms energy: -29.549858 where: bonds (distance) C4'-P energy: -4.197 bonds (distance) P-C4' energy: -6.471 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -95.957533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.957533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.061259 (E_RNA) where: Base-Base interactions energy: -62.543 where: short stacking energy: -22.622 Base-Backbone interact. energy: -0.007 local terms energy: -33.511502 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -7.076 flat angles C4'-P-C4' energy: -7.793 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -100.879436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.879436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.928319 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -26.286 Base-Backbone interact. energy: -0.270 local terms energy: -32.883673 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.703 flat angles P-C4'-P energy: -4.407 tors. eta vs tors. theta energy: -6.898 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: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -88.227097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.227097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.398740 (E_RNA) where: Base-Base interactions energy: -58.225 where: short stacking energy: -21.413 Base-Backbone interact. energy: -0.324 local terms energy: -29.849890 where: bonds (distance) C4'-P energy: -5.969 bonds (distance) P-C4' energy: -5.005 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -109.188347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188347 (E_RNA) where: Base-Base interactions energy: -69.564 where: short stacking energy: -28.903 Base-Backbone interact. energy: -1.755 local terms energy: -37.869300 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -107.345869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.345869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.368490 (E_RNA) where: Base-Base interactions energy: -69.919 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.494 local terms energy: -36.955687 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -100.687629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.687629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.687629 (E_RNA) where: Base-Base interactions energy: -65.791 where: short stacking energy: -24.925 Base-Backbone interact. energy: -1.172 local terms energy: -33.724391 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -3.096 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -7.543 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -100.347663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.347663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.504525 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -26.076 Base-Backbone interact. energy: -1.336 local terms energy: -31.203987 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -5.836 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -5.858 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -103.962781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.962781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.962781 (E_RNA) where: Base-Base interactions energy: -74.392 where: short stacking energy: -31.723 Base-Backbone interact. energy: -1.468 local terms energy: -28.103365 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -4.708 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -2.501 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -102.704992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.704992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.777497 (E_RNA) where: Base-Base interactions energy: -66.674 where: short stacking energy: -28.310 Base-Backbone interact. energy: -0.799 local terms energy: -35.304302 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -8.183 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: 10 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -96.661749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.661749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.661749 (E_RNA) where: Base-Base interactions energy: -67.795 where: short stacking energy: -27.848 Base-Backbone interact. energy: -2.416 local terms energy: -26.449932 where: bonds (distance) C4'-P energy: -3.783 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.054 flat angles P-C4'-P energy: -0.690 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -98.109048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.109048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.216644 (E_RNA) where: Base-Base interactions energy: -62.186 where: short stacking energy: -24.591 Base-Backbone interact. energy: -0.541 local terms energy: -35.489690 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.868 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -7.065 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -90.883453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.883453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.081649 (E_RNA) where: Base-Base interactions energy: -56.606 where: short stacking energy: -19.556 Base-Backbone interact. energy: -0.146 local terms energy: -34.329433 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -89.929941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.929941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.282118 (E_RNA) where: Base-Base interactions energy: -63.702 where: short stacking energy: -27.795 Base-Backbone interact. energy: -0.885 local terms energy: -25.695720 where: bonds (distance) C4'-P energy: -5.240 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -2.733 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -101.931405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.931405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.003273 (E_RNA) where: Base-Base interactions energy: -69.367 where: short stacking energy: -27.328 Base-Backbone interact. energy: -0.488 local terms energy: -32.148898 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -109.551190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.551190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.560826 (E_RNA) where: Base-Base interactions energy: -73.286 where: short stacking energy: -31.395 Base-Backbone interact. energy: -0.029 local terms energy: -36.245832 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -8.948 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: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -104.456042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.456042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.486135 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -26.499 Base-Backbone interact. energy: -0.445 local terms energy: -36.322164 where: bonds (distance) C4'-P energy: -6.715 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -101.672446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.672446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810763 (E_RNA) where: Base-Base interactions energy: -67.961 where: short stacking energy: -22.206 Base-Backbone interact. energy: -0.088 local terms energy: -33.762144 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -2.783 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -101.090266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138074 (E_RNA) where: Base-Base interactions energy: -65.743 where: short stacking energy: -26.405 Base-Backbone interact. energy: -2.348 local terms energy: -33.047377 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.272 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -97.664312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.664312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.664312 (E_RNA) where: Base-Base interactions energy: -62.550 where: short stacking energy: -24.658 Base-Backbone interact. energy: -0.284 local terms energy: -34.829696 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -6.324 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -101.728821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.885110 (E_RNA) where: Base-Base interactions energy: -65.046 where: short stacking energy: -26.183 Base-Backbone interact. energy: -1.205 local terms energy: -35.633829 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.333 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -93.591537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.591537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.649086 (E_RNA) where: Base-Base interactions energy: -61.570 where: short stacking energy: -20.686 Base-Backbone interact. energy: -0.586 local terms energy: -31.493961 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.302 flat angles P-C4'-P energy: -4.766 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -90.183380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.183380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.221125 (E_RNA) where: Base-Base interactions energy: -62.742 where: short stacking energy: -25.633 Base-Backbone interact. energy: -0.944 local terms energy: -26.534379 where: bonds (distance) C4'-P energy: -3.912 bonds (distance) P-C4' energy: -4.307 flat angles C4'-P-C4' energy: -8.582 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -3.500 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -95.707076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.707076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.724256 (E_RNA) where: Base-Base interactions energy: -63.860 where: short stacking energy: -27.819 Base-Backbone interact. energy: -1.027 local terms energy: -30.836498 where: bonds (distance) C4'-P energy: -6.759 bonds (distance) P-C4' energy: -3.272 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -103.654589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.654589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.707001 (E_RNA) where: Base-Base interactions energy: -66.611 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.044 local terms energy: -37.052370 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.561 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -6.998 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.645927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.645927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.683779 (E_RNA) where: Base-Base interactions energy: -68.864 where: short stacking energy: -29.098 Base-Backbone interact. energy: -1.341 local terms energy: -36.478684 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.911 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -6.165 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: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -104.575717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.575717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.631238 (E_RNA) where: Base-Base interactions energy: -68.220 where: short stacking energy: -28.686 Base-Backbone interact. energy: -0.642 local terms energy: -35.768770 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -7.517 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -102.083671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.083671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.083671 (E_RNA) where: Base-Base interactions energy: -68.194 where: short stacking energy: -26.726 Base-Backbone interact. energy: 1.178 local terms energy: -35.068154 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -98.744999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.744999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.775644 (E_RNA) where: Base-Base interactions energy: -65.642 where: short stacking energy: -26.802 Base-Backbone interact. energy: -0.075 local terms energy: -33.058637 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.157 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -94.383254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.383254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.457797 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -27.750 Base-Backbone interact. energy: -0.110 local terms energy: -30.532656 where: bonds (distance) C4'-P energy: -4.831 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -4.564 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -95.985675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.985675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.985675 (E_RNA) where: Base-Base interactions energy: -64.036 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.069 local terms energy: -31.880745 where: bonds (distance) C4'-P energy: -6.330 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -99.200924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.200924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.200924 (E_RNA) where: Base-Base interactions energy: -68.213 where: short stacking energy: -26.622 Base-Backbone interact. energy: -1.312 local terms energy: -29.675879 where: bonds (distance) C4'-P energy: -4.805 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -6.002 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: 9, replica: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -95.079290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.079290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.079290 (E_RNA) where: Base-Base interactions energy: -62.381 where: short stacking energy: -27.031 Base-Backbone interact. energy: -0.042 local terms energy: -32.656203 where: bonds (distance) C4'-P energy: -5.697 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.474 flat angles P-C4'-P energy: -3.104 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -92.213336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.213336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.285540 (E_RNA) where: Base-Base interactions energy: -58.825 where: short stacking energy: -21.107 Base-Backbone interact. energy: -0.916 local terms energy: -32.545191 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -4.760 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -101.678147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.041114 (E_RNA) where: Base-Base interactions energy: -65.574 where: short stacking energy: -31.672 Base-Backbone interact. energy: -0.007 local terms energy: -36.460413 where: bonds (distance) C4'-P energy: -8.221 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -103.627909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.627909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.649619 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -30.275 Base-Backbone interact. energy: -1.486 local terms energy: -33.578133 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -3.187 tors. eta vs tors. theta energy: -6.708 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: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -103.044703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.172434 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -24.967 Base-Backbone interact. energy: -0.233 local terms energy: -36.248218 where: bonds (distance) C4'-P energy: -7.601 bonds (distance) P-C4' energy: -9.567 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -7.791 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: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -101.940145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.940145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.940145 (E_RNA) where: Base-Base interactions energy: -68.621 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.072 local terms energy: -33.247202 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -3.729 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -104.736781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.736781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.750419 (E_RNA) where: Base-Base interactions energy: -68.298 where: short stacking energy: -28.262 Base-Backbone interact. energy: -0.888 local terms energy: -35.564390 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -102.380324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.380324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.399175 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -28.849 Base-Backbone interact. energy: -1.534 local terms energy: -35.170990 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -6.028 tors. eta vs tors. theta energy: -7.737 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -96.009193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.009193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.009193 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -26.580 Base-Backbone interact. energy: -0.047 local terms energy: -29.546396 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -3.872 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -95.949142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.949142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561707 (E_RNA) where: Base-Base interactions energy: -63.492 where: short stacking energy: -27.458 Base-Backbone interact. energy: -1.832 local terms energy: -34.237757 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.615 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 3.613 (S_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: 61 Temperature: 1.300000 Total energy: -93.589901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.589901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.907726 (E_RNA) where: Base-Base interactions energy: -61.661 where: short stacking energy: -28.944 Base-Backbone interact. energy: -0.034 local terms energy: -32.212900 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -5.515 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -85.675880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.675880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.909322 (E_RNA) where: Base-Base interactions energy: -56.162 where: short stacking energy: -28.981 Base-Backbone interact. energy: 0.385 local terms energy: -30.132606 where: bonds (distance) C4'-P energy: -5.870 bonds (distance) P-C4' energy: -5.085 flat angles C4'-P-C4' energy: -5.250 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -104.964576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.964576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002837 (E_RNA) where: Base-Base interactions energy: -65.991 where: short stacking energy: -28.824 Base-Backbone interact. energy: -0.009 local terms energy: -39.002602 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -6.811 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -108.877233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.877233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.892979 (E_RNA) where: Base-Base interactions energy: -71.904 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.680 local terms energy: -36.309388 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -5.340 tors. eta vs tors. theta energy: -6.953 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: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -105.638703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638703 (E_RNA) where: Base-Base interactions energy: -69.771 where: short stacking energy: -28.173 Base-Backbone interact. energy: -1.072 local terms energy: -34.796328 where: bonds (distance) C4'-P energy: -5.945 bonds (distance) P-C4' energy: -8.263 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -6.948 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: 4, replica: 7 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -106.605570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.605570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.665587 (E_RNA) where: Base-Base interactions energy: -71.234 where: short stacking energy: -27.617 Base-Backbone interact. energy: -0.055 local terms energy: -35.376154 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.722 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -102.072169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.072169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.072169 (E_RNA) where: Base-Base interactions energy: -67.787 where: short stacking energy: -26.508 Base-Backbone interact. energy: -0.630 local terms energy: -33.655171 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -95.647308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.647308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.713243 (E_RNA) where: Base-Base interactions energy: -63.691 where: short stacking energy: -23.372 Base-Backbone interact. energy: -0.003 local terms energy: -32.019527 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.557 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -3.340 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -96.758337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.758337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.784824 (E_RNA) where: Base-Base interactions energy: -66.872 where: short stacking energy: -28.913 Base-Backbone interact. energy: -0.000 local terms energy: -29.912848 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -6.025 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -5.099 tors. eta vs tors. theta energy: -5.660 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -94.678029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.678029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.098759 (E_RNA) where: Base-Base interactions energy: -60.976 where: short stacking energy: -24.821 Base-Backbone interact. energy: -0.498 local terms energy: -33.625222 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -6.297 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -85.507154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.507154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.513723 (E_RNA) where: Base-Base interactions energy: -49.914 where: short stacking energy: -21.271 Base-Backbone interact. energy: -0.630 local terms energy: -34.969757 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.615 flat angles C4'-P-C4' energy: -8.161 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -8.026 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: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -93.668776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.668776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.782984 (E_RNA) where: Base-Base interactions energy: -57.414 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.106 local terms energy: -36.262584 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -9.293 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -110.025979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.025979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.035540 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.002 local terms energy: -37.880055 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -8.120 flat angles P-C4'-P energy: -6.101 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -105.735416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.735416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.800629 (E_RNA) where: Base-Base interactions energy: -66.781 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.019 local terms energy: -39.000938 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -7.346 flat angles C4'-P-C4' energy: -9.007 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -101.846279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.856218 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.017 local terms energy: -34.950963 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -5.991 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -105.870891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952512 (E_RNA) where: Base-Base interactions energy: -69.514 where: short stacking energy: -29.184 Base-Backbone interact. energy: -1.481 local terms energy: -34.957634 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -5.727 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -102.069108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.069108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.069108 (E_RNA) where: Base-Base interactions energy: -67.511 where: short stacking energy: -29.465 Base-Backbone interact. energy: -1.458 local terms energy: -33.099975 where: bonds (distance) C4'-P energy: -5.415 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -8.944 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: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -104.296934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.296934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.589601 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -31.958 Base-Backbone interact. energy: -1.032 local terms energy: -33.714184 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -6.031 flat angles C4'-P-C4' energy: -6.101 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -9.211 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -104.525124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.525124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.559937 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -27.655 Base-Backbone interact. energy: -0.640 local terms energy: -37.187190 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.652 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -8.804 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: 63 Temperature: 1.250000 Total energy: -98.445669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.445669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.542270 (E_RNA) where: Base-Base interactions energy: -65.832 where: short stacking energy: -29.932 Base-Backbone interact. energy: -0.485 local terms energy: -32.225602 where: bonds (distance) C4'-P energy: -4.930 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.672 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -96.380224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.380224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.420514 (E_RNA) where: Base-Base interactions energy: -61.022 where: short stacking energy: -26.239 Base-Backbone interact. energy: -0.263 local terms energy: -35.135903 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -6.096 flat angles C4'-P-C4' energy: -7.739 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -100.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.016929 (E_RNA) where: Base-Base interactions energy: -67.139 where: short stacking energy: -27.693 Base-Backbone interact. energy: -0.232 local terms energy: -33.646556 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.963 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -8.754 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -103.080391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.080391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.080391 (E_RNA) where: Base-Base interactions energy: -67.308 where: short stacking energy: -26.135 Base-Backbone interact. energy: -0.173 local terms energy: -35.599764 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.061 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -105.332791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.332791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.332791 (E_RNA) where: Base-Base interactions energy: -72.587 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.431 local terms energy: -32.314810 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.362 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -102.504549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.504549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.504549 (E_RNA) where: Base-Base interactions energy: -71.581 where: short stacking energy: -30.048 Base-Backbone interact. energy: -0.938 local terms energy: -29.985098 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.886 flat angles C4'-P-C4' energy: -3.805 flat angles P-C4'-P energy: -1.961 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -106.401236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.401236 (E_RNA) where: Base-Base interactions energy: -71.869 where: short stacking energy: -29.413 Base-Backbone interact. energy: -1.213 local terms energy: -33.318938 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.371 flat angles C4'-P-C4' energy: -7.524 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -102.870810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.870810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.870810 (E_RNA) where: Base-Base interactions energy: -63.899 where: short stacking energy: -21.917 Base-Backbone interact. energy: -1.147 local terms energy: -37.824637 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -9.026 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -99.605478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.605478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.765530 (E_RNA) where: Base-Base interactions energy: -62.058 where: short stacking energy: -27.923 Base-Backbone interact. energy: -0.040 local terms energy: -37.668429 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -8.634 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -99.825829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.825829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825829 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -29.125 Base-Backbone interact. energy: 1.205 local terms energy: -33.196771 where: bonds (distance) C4'-P energy: -5.841 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.032 flat angles P-C4'-P energy: -5.425 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -96.746664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.746664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.794881 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -22.541 Base-Backbone interact. energy: 0.157 local terms energy: -33.499860 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -93.673852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.673852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.673852 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -26.506 Base-Backbone interact. energy: -0.001 local terms energy: -28.781742 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -3.757 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -94.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.324785 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -20.502 Base-Backbone interact. energy: -0.001 local terms energy: -33.363946 where: bonds (distance) C4'-P energy: -7.206 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -5.383 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -104.712677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.712677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.719783 (E_RNA) where: Base-Base interactions energy: -72.691 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.001 local terms energy: -32.028741 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -3.976 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -6.955 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: 65 Temperature: 0.950000 Total energy: -106.588437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.588437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588437 (E_RNA) where: Base-Base interactions energy: -71.381 where: short stacking energy: -28.346 Base-Backbone interact. energy: -1.266 local terms energy: -33.940536 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.296 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -106.010995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.168375 (E_RNA) where: Base-Base interactions energy: -66.964 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.797 local terms energy: -38.407261 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -100.893391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.893391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.988559 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -26.669 Base-Backbone interact. energy: -0.269 local terms energy: -33.012691 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -1.516 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -96.779161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.779161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.925566 (E_RNA) where: Base-Base interactions energy: -61.646 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.022 local terms energy: -35.257333 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -4.968 tors. eta vs tors. theta energy: -6.844 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -95.030749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.030749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.033611 (E_RNA) where: Base-Base interactions energy: -61.800 where: short stacking energy: -23.245 Base-Backbone interact. energy: -0.006 local terms energy: -33.228126 where: bonds (distance) C4'-P energy: -7.552 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.459 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -99.538480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.538480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.561496 (E_RNA) where: Base-Base interactions energy: -65.361 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.503 local terms energy: -33.697773 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -5.489 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -9.055 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: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -93.861592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.861592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.917957 (E_RNA) where: Base-Base interactions energy: -60.834 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.001 local terms energy: -33.083218 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -95.514816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.514816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.675328 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -25.492 Base-Backbone interact. energy: -0.299 local terms energy: -30.305051 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -7.016 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -93.379426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.379426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.382950 (E_RNA) where: Base-Base interactions energy: -64.891 where: short stacking energy: -25.970 Base-Backbone interact. energy: -0.679 local terms energy: -27.812237 where: bonds (distance) C4'-P energy: -5.212 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -5.736 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -107.892363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.892363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.951603 (E_RNA) where: Base-Base interactions energy: -72.840 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.040 local terms energy: -35.071457 where: bonds (distance) C4'-P energy: -8.148 bonds (distance) P-C4' energy: -8.260 flat angles C4'-P-C4' energy: -8.863 flat angles P-C4'-P energy: -3.029 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -102.345491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413357 (E_RNA) where: Base-Base interactions energy: -68.396 where: short stacking energy: -26.556 Base-Backbone interact. energy: -0.049 local terms energy: -33.968030 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -3.518 tors. eta vs tors. theta energy: -7.287 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -105.442553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.442553 (E_RNA) where: Base-Base interactions energy: -67.198 where: short stacking energy: -23.381 Base-Backbone interact. energy: -0.584 local terms energy: -37.660686 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -104.995452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.995452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.002549 (E_RNA) where: Base-Base interactions energy: -67.892 where: short stacking energy: -26.729 Base-Backbone interact. energy: -1.091 local terms energy: -36.019369 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -3.801 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -101.333935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.333935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.445689 (E_RNA) where: Base-Base interactions energy: -65.041 where: short stacking energy: -26.616 Base-Backbone interact. energy: -0.423 local terms energy: -35.981561 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.854 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -100.824092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.824092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.824092 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -28.436 Base-Backbone interact. energy: -0.593 local terms energy: -28.621677 where: bonds (distance) C4'-P energy: -1.647 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.278 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -99.021249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.021249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.021249 (E_RNA) where: Base-Base interactions energy: -66.909 where: short stacking energy: -30.031 Base-Backbone interact. energy: -0.001 local terms energy: -32.110754 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -5.277 flat angles C4'-P-C4' energy: -3.928 flat angles P-C4'-P energy: -6.637 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: -0.000 (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: 66 Temperature: 1.250000 Total energy: -99.129785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.129785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.199623 (E_RNA) where: Base-Base interactions energy: -67.059 where: short stacking energy: -20.079 Base-Backbone interact. energy: -1.084 local terms energy: -31.056588 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -4.641 flat angles P-C4'-P energy: -6.548 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -99.256361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.256361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.271237 (E_RNA) where: Base-Base interactions energy: -66.316 where: short stacking energy: -26.874 Base-Backbone interact. energy: -0.000 local terms energy: -32.955242 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -6.031 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -90.168681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.168681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.255059 (E_RNA) where: Base-Base interactions energy: -58.681 where: short stacking energy: -22.064 Base-Backbone interact. energy: -0.623 local terms energy: -30.950888 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -1.489 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -109.349274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.364265 (E_RNA) where: Base-Base interactions energy: -69.670 where: short stacking energy: -30.605 Base-Backbone interact. energy: -0.040 local terms energy: -39.653783 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -106.429660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.429660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.441467 (E_RNA) where: Base-Base interactions energy: -68.917 where: short stacking energy: -26.783 Base-Backbone interact. energy: -1.359 local terms energy: -36.165005 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.118 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -7.409 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -107.232698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.242157 (E_RNA) where: Base-Base interactions energy: -71.731 where: short stacking energy: -30.360 Base-Backbone interact. energy: -0.009 local terms energy: -35.502303 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.983 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -103.150510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.150510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.214242 (E_RNA) where: Base-Base interactions energy: -66.151 where: short stacking energy: -27.278 Base-Backbone interact. energy: -0.433 local terms energy: -36.630594 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.978 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -99.592676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.592676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.618915 (E_RNA) where: Base-Base interactions energy: -63.924 where: short stacking energy: -26.995 Base-Backbone interact. energy: -0.763 local terms energy: -34.932765 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -4.986 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -98.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.174696 (E_RNA) where: Base-Base interactions energy: -65.721 where: short stacking energy: -24.228 Base-Backbone interact. energy: -0.303 local terms energy: -32.150269 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -4.576 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -91.136388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.136388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137866 (E_RNA) where: Base-Base interactions energy: -58.921 where: short stacking energy: -22.106 Base-Backbone interact. energy: -0.003 local terms energy: -32.214233 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -98.853125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.853125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.872270 (E_RNA) where: Base-Base interactions energy: -63.019 where: short stacking energy: -23.411 Base-Backbone interact. energy: -0.121 local terms energy: -35.732604 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -5.360 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -89.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.374246 (E_RNA) where: Base-Base interactions energy: -61.703 where: short stacking energy: -22.813 Base-Backbone interact. energy: -0.000 local terms energy: -27.671358 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -4.416 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -4.770 tors. eta vs tors. theta energy: -4.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -73.329129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.329129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.468052 (E_RNA) where: Base-Base interactions energy: -51.798 where: short stacking energy: -18.662 Base-Backbone interact. energy: -0.060 local terms energy: -22.609915 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -9.359 flat angles C4'-P-C4' energy: -4.058 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 1.139 (S_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: 68 Temperature: 0.900000 Total energy: -107.527284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.527284 (E_RNA) where: Base-Base interactions energy: -73.578 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.011 local terms energy: -33.938510 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.764 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -103.584574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.584574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.632137 (E_RNA) where: Base-Base interactions energy: -70.755 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.022 local terms energy: -32.855599 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -6.100 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -7.167 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -107.858789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.858789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.858789 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.738 local terms energy: -34.666470 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -5.026 flat angles C4'-P-C4' energy: -9.252 flat angles P-C4'-P energy: -6.310 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -104.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.873029 (E_RNA) where: Base-Base interactions energy: -70.023 where: short stacking energy: -29.310 Base-Backbone interact. energy: -0.001 local terms energy: -34.849202 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -5.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -101.450281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.450281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.450281 (E_RNA) where: Base-Base interactions energy: -66.351 where: short stacking energy: -25.162 Base-Backbone interact. energy: -0.517 local terms energy: -34.581567 where: bonds (distance) C4'-P energy: -6.842 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.210 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -97.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.558601 (E_RNA) where: Base-Base interactions energy: -68.297 where: short stacking energy: -29.714 Base-Backbone interact. energy: 2.458 local terms energy: -31.720062 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -3.888 tors. eta vs tors. theta energy: -5.305 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -103.247692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.247692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.247692 (E_RNA) where: Base-Base interactions energy: -70.535 where: short stacking energy: -30.393 Base-Backbone interact. energy: -0.223 local terms energy: -32.489578 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -5.928 flat angles C4'-P-C4' energy: -6.730 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -89.166321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.166321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.394187 (E_RNA) where: Base-Base interactions energy: -62.424 where: short stacking energy: -25.303 Base-Backbone interact. energy: -0.740 local terms energy: -26.230220 where: bonds (distance) C4'-P energy: -5.473 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -4.065 flat angles P-C4'-P energy: -2.508 tors. eta vs tors. theta energy: -5.096 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -94.942659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.942659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.974553 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -26.635 Base-Backbone interact. energy: -0.688 local terms energy: -30.787892 where: bonds (distance) C4'-P energy: -3.391 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -4.914 flat angles P-C4'-P energy: -5.154 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -47.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -47.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -50.837800 (E_RNA) where: Base-Base interactions energy: -29.343 where: short stacking energy: -11.460 Base-Backbone interact. energy: -0.049 local terms energy: -21.446264 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -0.196 tors. eta vs tors. theta energy: -0.159 Dist. restrs. and SS energy: 2.844 (S_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: 69 Temperature: 0.900000 Total energy: -109.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.166488 (E_RNA) where: Base-Base interactions energy: -72.754 where: short stacking energy: -31.092 Base-Backbone interact. energy: -1.434 local terms energy: -34.979018 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -109.305921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.319469 (E_RNA) where: Base-Base interactions energy: -72.789 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.982 local terms energy: -35.548084 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -8.570 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -105.584848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.584848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.646678 (E_RNA) where: Base-Base interactions energy: -67.034 where: short stacking energy: -27.131 Base-Backbone interact. energy: -1.532 local terms energy: -37.080906 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -7.531 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -100.434817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.434817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.543052 (E_RNA) where: Base-Base interactions energy: -69.677 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.137 local terms energy: -30.728911 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -6.348 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -3.649 tors. eta vs tors. theta energy: -7.617 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: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -99.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.484712 (E_RNA) where: Base-Base interactions energy: -63.440 where: short stacking energy: -23.233 Base-Backbone interact. energy: -0.514 local terms energy: -35.530596 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.823 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -5.135 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: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -97.116673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.116673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.184489 (E_RNA) where: Base-Base interactions energy: -65.455 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.002 local terms energy: -31.727219 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -5.702 flat angles C4'-P-C4' energy: -8.149 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -4.229 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: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -98.030376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.030376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.030376 (E_RNA) where: Base-Base interactions energy: -69.057 where: short stacking energy: -31.630 Base-Backbone interact. energy: -0.420 local terms energy: -28.554147 where: bonds (distance) C4'-P energy: -4.980 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -3.089 flat angles P-C4'-P energy: -4.242 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: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -96.747582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.747582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.785971 (E_RNA) where: Base-Base interactions energy: -63.146 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.001 local terms energy: -33.638588 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -4.545 tors. eta vs tors. theta energy: -7.312 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: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -96.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.180466 (E_RNA) where: Base-Base interactions energy: -61.507 where: short stacking energy: -25.826 Base-Backbone interact. energy: -1.430 local terms energy: -33.243555 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -4.800 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -87.967181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.967181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.011839 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -23.122 Base-Backbone interact. energy: -0.029 local terms energy: -27.011532 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.022 flat angles P-C4'-P energy: 0.451 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -108.360557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.360557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.397969 (E_RNA) where: Base-Base interactions energy: -72.155 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.118 local terms energy: -36.124325 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -104.650853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.650853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.675386 (E_RNA) where: Base-Base interactions energy: -67.769 where: short stacking energy: -30.433 Base-Backbone interact. energy: -1.593 local terms energy: -35.313687 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -5.520 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -104.893016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.893016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.954538 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -29.253 Base-Backbone interact. energy: -0.058 local terms energy: -36.779248 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -4.305 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -102.763850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.763850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.763850 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -26.479 Base-Backbone interact. energy: -0.074 local terms energy: -34.942399 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -7.648 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -103.819754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.819754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.839750 (E_RNA) where: Base-Base interactions energy: -74.323 where: short stacking energy: -30.912 Base-Backbone interact. energy: -0.013 local terms energy: -29.503781 where: bonds (distance) C4'-P energy: -5.262 bonds (distance) P-C4' energy: -5.544 flat angles C4'-P-C4' energy: -5.881 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -97.020128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.090230 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.009 local terms energy: -33.584961 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -6.769 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -95.380344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.380344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.385471 (E_RNA) where: Base-Base interactions energy: -66.398 where: short stacking energy: -30.218 Base-Backbone interact. energy: -0.000 local terms energy: -28.987302 where: bonds (distance) C4'-P energy: -5.884 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -1.696 tors. eta vs tors. theta energy: -5.552 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -96.631258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.631258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.631258 (E_RNA) where: Base-Base interactions energy: -63.110 where: short stacking energy: -23.994 Base-Backbone interact. energy: -0.756 local terms energy: -32.764909 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -2.878 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -96.307480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.307480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.321842 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -23.309 Base-Backbone interact. energy: -0.002 local terms energy: -32.716835 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.723 flat angles C4'-P-C4' energy: -8.299 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -5.352 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -83.963300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.963300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.149122 (E_RNA) where: Base-Base interactions energy: -56.975 where: short stacking energy: -22.281 Base-Backbone interact. energy: 0.441 local terms energy: -27.615175 where: bonds (distance) C4'-P energy: -5.659 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -4.615 flat angles P-C4'-P energy: -4.805 tors. eta vs tors. theta energy: -6.510 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -102.237641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.237641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.252446 (E_RNA) where: Base-Base interactions energy: -67.816 where: short stacking energy: -32.190 Base-Backbone interact. energy: -0.033 local terms energy: -34.403586 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.217 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -7.342 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -108.935612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.935612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.935612 (E_RNA) where: Base-Base interactions energy: -75.587 where: short stacking energy: -32.276 Base-Backbone interact. energy: -0.503 local terms energy: -32.845425 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -6.913 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -6.675 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: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -101.268696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285470 (E_RNA) where: Base-Base interactions energy: -66.659 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.862 local terms energy: -33.764043 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -6.375 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -106.890734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.890734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.890734 (E_RNA) where: Base-Base interactions energy: -70.762 where: short stacking energy: -28.512 Base-Backbone interact. energy: -0.024 local terms energy: -36.104683 where: bonds (distance) C4'-P energy: -6.065 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -7.252 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: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -103.416753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.416753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435318 (E_RNA) where: Base-Base interactions energy: -72.454 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.760 local terms energy: -30.221738 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -6.610 flat angles C4'-P-C4' energy: -5.468 flat angles P-C4'-P energy: -6.005 tors. eta vs tors. theta energy: -5.706 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: 71 Temperature: 1.150000 Total energy: -100.552349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.552349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.552349 (E_RNA) where: Base-Base interactions energy: -67.148 where: short stacking energy: -26.744 Base-Backbone interact. energy: -0.494 local terms energy: -32.909879 where: bonds (distance) C4'-P energy: -4.797 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.165 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -95.961495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.961495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.968962 (E_RNA) where: Base-Base interactions energy: -59.725 where: short stacking energy: -26.121 Base-Backbone interact. energy: -0.002 local terms energy: -36.241180 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -7.956 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -88.464621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.464621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.496909 (E_RNA) where: Base-Base interactions energy: -61.309 where: short stacking energy: -25.060 Base-Backbone interact. energy: -0.020 local terms energy: -27.168576 where: bonds (distance) C4'-P energy: -3.597 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -2.899 tors. eta vs tors. theta energy: -3.865 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -93.643996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.643996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.663411 (E_RNA) where: Base-Base interactions energy: -63.159 where: short stacking energy: -25.391 Base-Backbone interact. energy: 0.764 local terms energy: -31.268158 where: bonds (distance) C4'-P energy: -4.686 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -6.225 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -55.323751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.323751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.038706 (E_RNA) where: Base-Base interactions energy: -29.099 where: short stacking energy: -16.666 Base-Backbone interact. energy: -1.742 local terms energy: -27.198346 where: bonds (distance) C4'-P energy: -7.374 bonds (distance) P-C4' energy: -5.505 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 2.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -107.381740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.429921 (E_RNA) where: Base-Base interactions energy: -69.499 where: short stacking energy: -28.833 Base-Backbone interact. energy: -1.118 local terms energy: -36.813433 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -8.453 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: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -104.207871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.207871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.207871 (E_RNA) where: Base-Base interactions energy: -68.632 where: short stacking energy: -32.585 Base-Backbone interact. energy: -0.000 local terms energy: -35.575612 where: bonds (distance) C4'-P energy: -5.477 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -7.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -106.177567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.177567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.274496 (E_RNA) where: Base-Base interactions energy: -68.843 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.248 local terms energy: -37.183396 where: bonds (distance) C4'-P energy: -8.598 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -5.950 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -100.752647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.752647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.767020 (E_RNA) where: Base-Base interactions energy: -73.952 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.600 local terms energy: -26.215520 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -4.336 flat angles C4'-P-C4' energy: -3.972 flat angles P-C4'-P energy: -3.957 tors. eta vs tors. theta energy: -5.749 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: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -103.718441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.718441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.742799 (E_RNA) where: Base-Base interactions energy: -66.744 where: short stacking energy: -28.428 Base-Backbone interact. energy: -1.015 local terms energy: -35.984090 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.323 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -98.197794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.197794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.197794 (E_RNA) where: Base-Base interactions energy: -66.287 where: short stacking energy: -23.580 Base-Backbone interact. energy: -0.488 local terms energy: -31.422360 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -7.840 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -97.852146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.852146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.894565 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -26.906 Base-Backbone interact. energy: 0.067 local terms energy: -32.145757 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.448 flat angles P-C4'-P energy: -6.111 tors. eta vs tors. theta energy: -7.875 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: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -93.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.569444 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.700 Base-Backbone interact. energy: -0.140 local terms energy: -31.183884 where: bonds (distance) C4'-P energy: -6.388 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -6.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -96.665810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.665810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.682999 (E_RNA) where: Base-Base interactions energy: -63.774 where: short stacking energy: -26.332 Base-Backbone interact. energy: -0.575 local terms energy: -32.333692 where: bonds (distance) C4'-P energy: -6.591 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.071 flat angles P-C4'-P energy: -4.197 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -61.634801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.634801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.554809 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -26.315 Base-Backbone interact. energy: -0.002 local terms energy: -23.143245 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -2.955 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -106.076134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.095585 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.274 local terms energy: -36.570827 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -5.180 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -107.458871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.458871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.494807 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -28.831 Base-Backbone interact. energy: -1.129 local terms energy: -38.558719 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -8.889 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -103.415461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.415461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455961 (E_RNA) where: Base-Base interactions energy: -65.355 where: short stacking energy: -29.301 Base-Backbone interact. energy: -1.157 local terms energy: -36.943844 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -103.401282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.401282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.414223 (E_RNA) where: Base-Base interactions energy: -67.799 where: short stacking energy: -29.617 Base-Backbone interact. energy: 0.168 local terms energy: -35.783557 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -6.380 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: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -103.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.526570 (E_RNA) where: Base-Base interactions energy: -68.916 where: short stacking energy: -29.672 Base-Backbone interact. energy: -0.022 local terms energy: -34.587950 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -7.317 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -97.800384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.800384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.876175 (E_RNA) where: Base-Base interactions energy: -63.553 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.034 local terms energy: -34.288954 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -4.589 tors. eta vs tors. theta energy: -5.962 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: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -101.421420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.421420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.424124 (E_RNA) where: Base-Base interactions energy: -67.569 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.293 local terms energy: -33.561454 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.387 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -7.473 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: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -103.134547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.134547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.140127 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -25.637 Base-Backbone interact. energy: -0.360 local terms energy: -34.814964 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.094 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -9.227 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: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -96.620108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.841862 (E_RNA) where: Base-Base interactions energy: -64.124 where: short stacking energy: -24.884 Base-Backbone interact. energy: -0.024 local terms energy: -32.693972 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -6.156 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.631 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -90.089594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.089594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.354032 (E_RNA) where: Base-Base interactions energy: -56.083 where: short stacking energy: -21.978 Base-Backbone interact. energy: -1.239 local terms energy: -33.031493 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -5.916 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -110.835201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.835201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.835201 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.944 local terms energy: -37.485685 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -7.183 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -7.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -107.348943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381329 (E_RNA) where: Base-Base interactions energy: -72.589 where: short stacking energy: -29.736 Base-Backbone interact. energy: -0.515 local terms energy: -34.276639 where: bonds (distance) C4'-P energy: -4.370 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.805 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -107.068093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068093 (E_RNA) where: Base-Base interactions energy: -68.942 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.646 local terms energy: -37.479697 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -5.922 tors. eta vs tors. theta energy: -9.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -104.459111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.459111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469217 (E_RNA) where: Base-Base interactions energy: -67.522 where: short stacking energy: -25.090 Base-Backbone interact. energy: -0.792 local terms energy: -36.155126 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.388 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -96.181553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.181553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.181553 (E_RNA) where: Base-Base interactions energy: -62.613 where: short stacking energy: -24.858 Base-Backbone interact. energy: -0.250 local terms energy: -33.318546 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.443 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -5.327 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -97.080412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.080412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.199865 (E_RNA) where: Base-Base interactions energy: -64.179 where: short stacking energy: -23.414 Base-Backbone interact. energy: -0.183 local terms energy: -32.837591 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -7.914 flat angles P-C4'-P energy: -2.367 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -102.201841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.201841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.395799 (E_RNA) where: Base-Base interactions energy: -69.194 where: short stacking energy: -30.400 Base-Backbone interact. energy: -0.350 local terms energy: -32.850996 where: bonds (distance) C4'-P energy: -3.997 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.723 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -7.754 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: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -90.855812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.855812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.056564 (E_RNA) where: Base-Base interactions energy: -61.133 where: short stacking energy: -25.728 Base-Backbone interact. energy: -0.000 local terms energy: -29.923101 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -2.800 tors. eta vs tors. theta energy: -3.906 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: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -88.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.765856 (E_RNA) where: Base-Base interactions energy: -61.399 where: short stacking energy: -20.727 Base-Backbone interact. energy: -0.052 local terms energy: -27.315642 where: bonds (distance) C4'-P energy: -5.572 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.211 flat angles P-C4'-P energy: -4.573 tors. eta vs tors. theta energy: -2.009 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: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -98.539518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.551250 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -28.510 Base-Backbone interact. energy: -0.000 local terms energy: -35.826636 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -6.263 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -105.685656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.685656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.835529 (E_RNA) where: Base-Base interactions energy: -69.769 where: short stacking energy: -26.657 Base-Backbone interact. energy: -0.701 local terms energy: -35.365300 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -3.456 tors. eta vs tors. theta energy: -8.061 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: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -105.574721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.574721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.635469 (E_RNA) where: Base-Base interactions energy: -67.961 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.575 local terms energy: -37.099575 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -103.157720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.157720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.157720 (E_RNA) where: Base-Base interactions energy: -71.648 where: short stacking energy: -31.394 Base-Backbone interact. energy: -0.271 local terms energy: -31.239188 where: bonds (distance) C4'-P energy: -5.635 bonds (distance) P-C4' energy: -8.109 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -1.440 tors. eta vs tors. theta energy: -8.965 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: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -100.729398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.754266 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -29.828 Base-Backbone interact. energy: -0.000 local terms energy: -35.318374 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.475 flat angles P-C4'-P energy: -2.299 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -101.022975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.022975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.036257 (E_RNA) where: Base-Base interactions energy: -64.855 where: short stacking energy: -27.595 Base-Backbone interact. energy: -0.404 local terms energy: -35.778008 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -103.165416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.165416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.170060 (E_RNA) where: Base-Base interactions energy: -70.553 where: short stacking energy: -30.231 Base-Backbone interact. energy: -1.291 local terms energy: -31.326735 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -4.054 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -95.325906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.325906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.338586 (E_RNA) where: Base-Base interactions energy: -68.710 where: short stacking energy: -22.118 Base-Backbone interact. energy: -0.016 local terms energy: -26.612367 where: bonds (distance) C4'-P energy: -2.951 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.942 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -2.476 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: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -99.741353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.741353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.920189 (E_RNA) where: Base-Base interactions energy: -69.763 where: short stacking energy: -30.925 Base-Backbone interact. energy: 0.261 local terms energy: -30.418162 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -1.396 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -6.037 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: 9, replica: 8 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -95.171383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.231783 (E_RNA) where: Base-Base interactions energy: -63.293 where: short stacking energy: -25.788 Base-Backbone interact. energy: -0.011 local terms energy: -31.927449 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -5.345 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -7.086 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -76.270835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.270835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.509853 (E_RNA) where: Base-Base interactions energy: -49.612 where: short stacking energy: -19.577 Base-Backbone interact. energy: -0.005 local terms energy: -26.892337 where: bonds (distance) C4'-P energy: -7.811 bonds (distance) P-C4' energy: -3.004 flat angles C4'-P-C4' energy: -6.991 flat angles P-C4'-P energy: -1.859 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -107.693867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.693867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.693867 (E_RNA) where: Base-Base interactions energy: -70.533 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.455 local terms energy: -36.705888 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.498 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -4.802 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -106.637334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.637334 (E_RNA) where: Base-Base interactions energy: -70.170 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.482 local terms energy: -35.985421 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.247 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -106.681423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.681423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.681423 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -29.316 Base-Backbone interact. energy: -0.049 local terms energy: -35.113290 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -6.826 flat angles P-C4'-P energy: -4.846 tors. eta vs tors. theta energy: -7.787 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -110.032126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.032126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.032126 (E_RNA) where: Base-Base interactions energy: -73.632 where: short stacking energy: -28.061 Base-Backbone interact. energy: -0.006 local terms energy: -36.394290 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -3.265 tors. eta vs tors. theta energy: -8.373 Dist. restrs. and SS energy: -0.000 (S_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: 76 Temperature: 1.100000 Total energy: -100.055940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.055940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.055940 (E_RNA) where: Base-Base interactions energy: -67.885 where: short stacking energy: -28.951 Base-Backbone interact. energy: -0.756 local terms energy: -31.414496 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -3.854 flat angles C4'-P-C4' energy: -8.253 flat angles P-C4'-P energy: -4.753 tors. eta vs tors. theta energy: -6.498 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -104.048080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.048080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091434 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -29.692 Base-Backbone interact. energy: -1.680 local terms energy: -34.061856 where: bonds (distance) C4'-P energy: -6.831 bonds (distance) P-C4' energy: -7.877 flat angles C4'-P-C4' energy: -5.939 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -96.620024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.620024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.623426 (E_RNA) where: Base-Base interactions energy: -65.814 where: short stacking energy: -31.397 Base-Backbone interact. energy: -0.536 local terms energy: -30.272938 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.649 flat angles P-C4'-P energy: -3.498 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -90.497666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.497666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.497666 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -29.159 Base-Backbone interact. energy: -0.231 local terms energy: -24.434271 where: bonds (distance) C4'-P energy: -4.388 bonds (distance) P-C4' energy: -7.541 flat angles C4'-P-C4' energy: -8.705 flat angles P-C4'-P energy: 0.912 tors. eta vs tors. theta energy: -4.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -92.684802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.684802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.693259 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -23.421 Base-Backbone interact. energy: -0.001 local terms energy: -33.561827 where: bonds (distance) C4'-P energy: -4.500 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -99.996453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.996453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.996487 (E_RNA) where: Base-Base interactions energy: -65.133 where: short stacking energy: -22.146 Base-Backbone interact. energy: -2.001 local terms energy: -32.862185 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 0.900000 Total energy: -107.208247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.208247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.256524 (E_RNA) where: Base-Base interactions energy: -70.450 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.203 local terms energy: -36.602955 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -9.013 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -104.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.455701 (E_RNA) where: Base-Base interactions energy: -69.162 where: short stacking energy: -29.909 Base-Backbone interact. energy: -0.022 local terms energy: -35.270942 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -3.522 tors. eta vs tors. theta energy: -8.156 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -105.999649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.999649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.055012 (E_RNA) where: Base-Base interactions energy: -72.556 where: short stacking energy: -31.022 Base-Backbone interact. energy: -0.677 local terms energy: -32.821980 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -7.609 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: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -102.270883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.270883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.288436 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -30.043 Base-Backbone interact. energy: -0.001 local terms energy: -34.577639 where: bonds (distance) C4'-P energy: -5.961 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -6.207 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -105.460024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.460024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.528229 (E_RNA) where: Base-Base interactions energy: -69.072 where: short stacking energy: -32.612 Base-Backbone interact. energy: -0.247 local terms energy: -36.209149 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -6.977 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -9.074 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: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -102.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.104582 (E_RNA) where: Base-Base interactions energy: -67.647 where: short stacking energy: -27.478 Base-Backbone interact. energy: -0.946 local terms energy: -33.510886 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -5.652 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -104.121670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.121670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137260 (E_RNA) where: Base-Base interactions energy: -69.700 where: short stacking energy: -29.626 Base-Backbone interact. energy: -0.097 local terms energy: -34.340824 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -100.562114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.562114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.397672 (E_RNA) where: Base-Base interactions energy: -60.097 where: short stacking energy: -24.628 Base-Backbone interact. energy: -0.895 local terms energy: -40.406164 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.321 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -7.152 Dist. restrs. and SS energy: 0.836 (S_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: 77 Temperature: 1.300000 Total energy: -87.375249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.375249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.615725 (E_RNA) where: Base-Base interactions energy: -60.178 where: short stacking energy: -23.658 Base-Backbone interact. energy: -0.615 local terms energy: -26.822492 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -4.829 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -89.286387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.286387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.298153 (E_RNA) where: Base-Base interactions energy: -62.943 where: short stacking energy: -20.578 Base-Backbone interact. energy: -0.058 local terms energy: -26.296893 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -2.000 tors. eta vs tors. theta energy: -1.837 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -106.898269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.898269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.914966 (E_RNA) where: Base-Base interactions energy: -72.699 where: short stacking energy: -31.510 Base-Backbone interact. energy: -0.017 local terms energy: -34.199458 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -103.170136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.170136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.186482 (E_RNA) where: Base-Base interactions energy: -67.918 where: short stacking energy: -27.802 Base-Backbone interact. energy: -0.075 local terms energy: -35.194005 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -104.313458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.313458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.313458 (E_RNA) where: Base-Base interactions energy: -68.273 where: short stacking energy: -30.412 Base-Backbone interact. energy: -1.190 local terms energy: -34.850008 where: bonds (distance) C4'-P energy: -5.385 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -6.791 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -9.136 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -99.359216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.359216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.382028 (E_RNA) where: Base-Base interactions energy: -66.419 where: short stacking energy: -24.562 Base-Backbone interact. energy: -0.006 local terms energy: -32.957045 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -7.426 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -108.657451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.657451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.667326 (E_RNA) where: Base-Base interactions energy: -71.668 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.390 local terms energy: -36.609132 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.535 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -9.655 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: 78 Temperature: 1.150000 Total energy: -99.646087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.646087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650525 (E_RNA) where: Base-Base interactions energy: -68.330 where: short stacking energy: -26.190 Base-Backbone interact. energy: -0.993 local terms energy: -30.327489 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -4.395 flat angles C4'-P-C4' energy: -5.347 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -101.468598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.468598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.498311 (E_RNA) where: Base-Base interactions energy: -65.218 where: short stacking energy: -25.193 Base-Backbone interact. energy: 0.167 local terms energy: -36.446436 where: bonds (distance) C4'-P energy: -5.041 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -8.892 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -7.729 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -93.519540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.519540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.526119 (E_RNA) where: Base-Base interactions energy: -64.137 where: short stacking energy: -25.591 Base-Backbone interact. energy: -0.280 local terms energy: -29.109398 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -2.623 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -91.621370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.621370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.004214 (E_RNA) where: Base-Base interactions energy: -60.998 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.900 local terms energy: -30.106213 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -5.338 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -90.319275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.451157 (E_RNA) where: Base-Base interactions energy: -57.718 where: short stacking energy: -21.987 Base-Backbone interact. energy: -0.089 local terms energy: -32.644097 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -6.431 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -107.327324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.366881 (E_RNA) where: Base-Base interactions energy: -69.319 where: short stacking energy: -29.229 Base-Backbone interact. energy: -0.362 local terms energy: -37.685961 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.973 flat angles C4'-P-C4' energy: -8.130 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -109.084747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.084747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.084747 (E_RNA) where: Base-Base interactions energy: -71.992 where: short stacking energy: -30.537 Base-Backbone interact. energy: -1.369 local terms energy: -35.724361 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -6.514 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -107.513547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.513547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.513547 (E_RNA) where: Base-Base interactions energy: -71.753 where: short stacking energy: -28.060 Base-Backbone interact. energy: -1.201 local terms energy: -34.559320 where: bonds (distance) C4'-P energy: -6.177 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -6.570 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -97.816940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.869488 (E_RNA) where: Base-Base interactions energy: -63.253 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.033 local terms energy: -34.583676 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -3.726 tors. eta vs tors. theta energy: -7.628 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -100.314215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.314215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.350518 (E_RNA) where: Base-Base interactions energy: -63.078 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.001 local terms energy: -37.271939 where: bonds (distance) C4'-P energy: -7.115 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -97.482405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.482405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.757528 (E_RNA) where: Base-Base interactions energy: -66.017 where: short stacking energy: -24.024 Base-Backbone interact. energy: -0.058 local terms energy: -31.683124 where: bonds (distance) C4'-P energy: -5.714 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -2.660 tors. eta vs tors. theta energy: -7.637 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -94.675536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.675536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.740983 (E_RNA) where: Base-Base interactions energy: -63.944 where: short stacking energy: -23.824 Base-Backbone interact. energy: -0.083 local terms energy: -30.714515 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.008 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -6.316 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -96.507197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.507197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.609988 (E_RNA) where: Base-Base interactions energy: -61.293 where: short stacking energy: -24.777 Base-Backbone interact. energy: -0.036 local terms energy: -35.281527 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -90.979807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.979807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.979807 (E_RNA) where: Base-Base interactions energy: -59.409 where: short stacking energy: -19.721 Base-Backbone interact. energy: -1.006 local terms energy: -30.564869 where: bonds (distance) C4'-P energy: -4.297 bonds (distance) P-C4' energy: -5.672 flat angles C4'-P-C4' energy: -7.678 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -87.879887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.879887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.045448 (E_RNA) where: Base-Base interactions energy: -56.875 where: short stacking energy: -20.395 Base-Backbone interact. energy: -0.002 local terms energy: -31.168807 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -5.867 flat angles P-C4'-P energy: -3.609 tors. eta vs tors. theta energy: -7.285 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: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -107.478810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.491325 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -28.687 Base-Backbone interact. energy: -0.581 local terms energy: -37.501603 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.081 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -108.173307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.173307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.173307 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -29.139 Base-Backbone interact. energy: -1.040 local terms energy: -36.198054 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -5.838 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -6.799 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -103.068536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.068536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.068536 (E_RNA) where: Base-Base interactions energy: -66.600 where: short stacking energy: -29.078 Base-Backbone interact. energy: -1.633 local terms energy: -34.835838 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -103.856755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.856755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.925931 (E_RNA) where: Base-Base interactions energy: -66.159 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.200 local terms energy: -37.566748 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -98.817054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.817054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.862487 (E_RNA) where: Base-Base interactions energy: -65.708 where: short stacking energy: -28.683 Base-Backbone interact. energy: -1.772 local terms energy: -31.382543 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -5.485 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -7.682 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -100.604330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.604330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.604330 (E_RNA) where: Base-Base interactions energy: -65.780 where: short stacking energy: -24.344 Base-Backbone interact. energy: -0.307 local terms energy: -34.517122 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -6.597 flat angles C4'-P-C4' energy: -9.103 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -97.848355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.848355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.889354 (E_RNA) where: Base-Base interactions energy: -65.233 where: short stacking energy: -26.994 Base-Backbone interact. energy: -0.000 local terms energy: -32.656077 where: bonds (distance) C4'-P energy: -5.580 bonds (distance) P-C4' energy: -5.970 flat angles C4'-P-C4' energy: -6.779 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -94.088434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.088434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.141481 (E_RNA) where: Base-Base interactions energy: -61.096 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.269 local terms energy: -32.775900 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -5.682 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -89.896149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.896149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.928615 (E_RNA) where: Base-Base interactions energy: -59.933 where: short stacking energy: -20.970 Base-Backbone interact. energy: -0.503 local terms energy: -29.492128 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -3.648 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -89.329590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.329590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.410440 (E_RNA) where: Base-Base interactions energy: -56.319 where: short stacking energy: -19.416 Base-Backbone interact. energy: -0.602 local terms energy: -32.489339 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -4.431 flat angles C4'-P-C4' energy: -9.138 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -106.760450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809143 (E_RNA) where: Base-Base interactions energy: -70.703 where: short stacking energy: -29.090 Base-Backbone interact. energy: -0.638 local terms energy: -35.467961 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -107.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.963405 (E_RNA) where: Base-Base interactions energy: -70.350 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.290 local terms energy: -37.323461 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -104.479576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.479576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.484061 (E_RNA) where: Base-Base interactions energy: -70.310 where: short stacking energy: -30.616 Base-Backbone interact. energy: -0.234 local terms energy: -33.939885 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.252 flat angles C4'-P-C4' energy: -6.956 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -103.802341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.802341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.905528 (E_RNA) where: Base-Base interactions energy: -65.612 where: short stacking energy: -28.476 Base-Backbone interact. energy: -0.072 local terms energy: -38.221709 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.022 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -8.921 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -103.798838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.798838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.798838 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -22.356 Base-Backbone interact. energy: -0.866 local terms energy: -38.681038 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -101.088725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.088725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.104310 (E_RNA) where: Base-Base interactions energy: -69.251 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.001 local terms energy: -31.851869 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -8.599 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -3.627 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -101.983751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.983751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.144397 (E_RNA) where: Base-Base interactions energy: -65.265 where: short stacking energy: -24.893 Base-Backbone interact. energy: -0.438 local terms energy: -36.441675 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -9.167 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -96.344613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.344613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.385234 (E_RNA) where: Base-Base interactions energy: -63.451 where: short stacking energy: -29.929 Base-Backbone interact. energy: -0.011 local terms energy: -32.923313 where: bonds (distance) C4'-P energy: -5.937 bonds (distance) P-C4' energy: -7.591 flat angles C4'-P-C4' energy: -6.524 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -93.547996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.547996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.770720 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -21.618 Base-Backbone interact. energy: -0.188 local terms energy: -28.445222 where: bonds (distance) C4'-P energy: -5.419 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -2.705 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -91.614360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.614360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.636924 (E_RNA) where: Base-Base interactions energy: -64.126 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.103 local terms energy: -27.407629 where: bonds (distance) C4'-P energy: -3.656 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.262 flat angles P-C4'-P energy: -2.183 tors. eta vs tors. theta energy: -8.086 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -108.624330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.624330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.624330 (E_RNA) where: Base-Base interactions energy: -73.089 where: short stacking energy: -30.216 Base-Backbone interact. energy: -0.855 local terms energy: -34.680216 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -104.652430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.652430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652430 (E_RNA) where: Base-Base interactions energy: -65.918 where: short stacking energy: -25.783 Base-Backbone interact. energy: -1.437 local terms energy: -37.297483 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -106.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.551029 (E_RNA) where: Base-Base interactions energy: -67.242 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.122 local terms energy: -39.187991 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -9.610 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -99.257942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.257942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301901 (E_RNA) where: Base-Base interactions energy: -67.616 where: short stacking energy: -28.794 Base-Backbone interact. energy: -0.190 local terms energy: -31.495656 where: bonds (distance) C4'-P energy: -4.540 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -7.441 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -97.150493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.150493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.207210 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -23.930 Base-Backbone interact. energy: -0.294 local terms energy: -33.558655 where: bonds (distance) C4'-P energy: -7.927 bonds (distance) P-C4' energy: -5.765 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -5.740 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -98.815138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.815138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.815138 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.011 local terms energy: -31.330011 where: bonds (distance) C4'-P energy: -5.883 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -3.288 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -98.632639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.632639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.692993 (E_RNA) where: Base-Base interactions energy: -62.029 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.001 local terms energy: -36.662948 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -7.092 flat angles P-C4'-P energy: -5.438 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -103.623032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.623032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.688457 (E_RNA) where: Base-Base interactions energy: -69.742 where: short stacking energy: -29.390 Base-Backbone interact. energy: -1.011 local terms energy: -32.934623 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -5.718 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -86.734362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.734362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.763001 (E_RNA) where: Base-Base interactions energy: -56.673 where: short stacking energy: -19.581 Base-Backbone interact. energy: -0.176 local terms energy: -29.914074 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -4.444 flat angles P-C4'-P energy: -3.195 tors. eta vs tors. theta energy: -4.912 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -90.488347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.488347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.523486 (E_RNA) where: Base-Base interactions energy: -62.108 where: short stacking energy: -21.906 Base-Backbone interact. energy: -0.368 local terms energy: -28.047148 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -3.551 flat angles C4'-P-C4' energy: -4.729 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -107.680283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.680283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.713416 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.119 local terms energy: -36.079015 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.996 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -105.746591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.746591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803008 (E_RNA) where: Base-Base interactions energy: -68.162 where: short stacking energy: -29.600 Base-Backbone interact. energy: -1.177 local terms energy: -36.463563 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -9.371 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -102.770216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.770216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.881338 (E_RNA) where: Base-Base interactions energy: -68.758 where: short stacking energy: -26.067 Base-Backbone interact. energy: -1.398 local terms energy: -32.725522 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -2.561 tors. eta vs tors. theta energy: -7.717 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -104.425324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.425324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.518964 (E_RNA) where: Base-Base interactions energy: -66.023 where: short stacking energy: -27.642 Base-Backbone interact. energy: -0.685 local terms energy: -37.810916 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -8.433 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -98.124275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.124275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.171900 (E_RNA) where: Base-Base interactions energy: -65.980 where: short stacking energy: -29.465 Base-Backbone interact. energy: -1.611 local terms energy: -30.580465 where: bonds (distance) C4'-P energy: -5.046 bonds (distance) P-C4' energy: -5.452 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -3.537 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -98.999789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.999789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.070370 (E_RNA) where: Base-Base interactions energy: -62.181 where: short stacking energy: -21.426 Base-Backbone interact. energy: 0.236 local terms energy: -37.126066 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.897 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -95.929079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.929079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017828 (E_RNA) where: Base-Base interactions energy: -64.513 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.000 local terms energy: -31.504508 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.241 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -5.076 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: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -95.872859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.872859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.938939 (E_RNA) where: Base-Base interactions energy: -64.493 where: short stacking energy: -25.958 Base-Backbone interact. energy: -0.706 local terms energy: -30.739141 where: bonds (distance) C4'-P energy: -3.842 bonds (distance) P-C4' energy: -6.287 flat angles C4'-P-C4' energy: -6.891 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -7.995 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: 83 Temperature: 1.300000 Total energy: -95.089784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.089784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.089784 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -26.654 Base-Backbone interact. energy: -1.609 local terms energy: -32.131965 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -6.077 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -6.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -92.423708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.958138 (E_RNA) where: Base-Base interactions energy: -57.747 where: short stacking energy: -21.945 Base-Backbone interact. energy: -0.817 local terms energy: -34.394601 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: -6.966 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -108.538484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.559611 (E_RNA) where: Base-Base interactions energy: -70.126 where: short stacking energy: -29.649 Base-Backbone interact. energy: -0.473 local terms energy: -37.960312 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -7.255 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -112.070759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.070759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.070759 (E_RNA) where: Base-Base interactions energy: -73.985 where: short stacking energy: -34.457 Base-Backbone interact. energy: -0.701 local terms energy: -37.384504 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -105.549380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.549380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.739133 (E_RNA) where: Base-Base interactions energy: -68.228 where: short stacking energy: -30.679 Base-Backbone interact. energy: -1.611 local terms energy: -35.900609 where: bonds (distance) C4'-P energy: -7.861 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -4.434 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -106.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.894588 (E_RNA) where: Base-Base interactions energy: -67.496 where: short stacking energy: -26.967 Base-Backbone interact. energy: -0.351 local terms energy: -39.047805 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -5.072 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -111.423322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423322 (E_RNA) where: Base-Base interactions energy: -76.670 where: short stacking energy: -34.477 Base-Backbone interact. energy: -0.468 local terms energy: -34.285821 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.970 flat angles P-C4'-P energy: -3.492 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: -0.000 (S_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: 84 Temperature: 1.150000 Total energy: -100.064540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.064540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.227103 (E_RNA) where: Base-Base interactions energy: -63.901 where: short stacking energy: -27.845 Base-Backbone interact. energy: -0.616 local terms energy: -35.709680 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.008 flat angles C4'-P-C4' energy: -7.386 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -94.815437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.815437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.820463 (E_RNA) where: Base-Base interactions energy: -60.531 where: short stacking energy: -24.985 Base-Backbone interact. energy: -0.002 local terms energy: -34.287627 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.186 flat angles C4'-P-C4' energy: -8.072 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -90.758951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.758951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.953798 (E_RNA) where: Base-Base interactions energy: -58.634 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.000 local terms energy: -32.319271 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -5.987 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -5.435 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -94.812781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.812781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.884362 (E_RNA) where: Base-Base interactions energy: -63.962 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.706 local terms energy: -30.216837 where: bonds (distance) C4'-P energy: -5.486 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -1.352 tors. eta vs tors. theta energy: -7.724 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: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -93.196353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.196353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.448984 (E_RNA) where: Base-Base interactions energy: -60.009 where: short stacking energy: -22.141 Base-Backbone interact. energy: -0.007 local terms energy: -33.433109 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -4.293 tors. eta vs tors. theta energy: -6.375 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -106.812832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.812832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815966 (E_RNA) where: Base-Base interactions energy: -69.996 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.342 local terms energy: -36.477518 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.303 flat angles P-C4'-P energy: -4.547 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -108.988425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.988425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.998001 (E_RNA) where: Base-Base interactions energy: -71.150 where: short stacking energy: -31.582 Base-Backbone interact. energy: -0.079 local terms energy: -37.769073 where: bonds (distance) C4'-P energy: -6.801 bonds (distance) P-C4' energy: -8.865 flat angles C4'-P-C4' energy: -8.560 flat angles P-C4'-P energy: -4.662 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -104.473003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.473003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.552550 (E_RNA) where: Base-Base interactions energy: -71.029 where: short stacking energy: -29.028 Base-Backbone interact. energy: -1.437 local terms energy: -32.086632 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -4.506 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -105.562279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562279 (E_RNA) where: Base-Base interactions energy: -68.510 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.001 local terms energy: -37.051552 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -7.663 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -108.915081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.915081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.915192 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.516 local terms energy: -38.266762 where: bonds (distance) C4'-P energy: -8.958 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -3.977 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -103.700322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.700322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.738873 (E_RNA) where: Base-Base interactions energy: -64.578 where: short stacking energy: -27.233 Base-Backbone interact. energy: -1.324 local terms energy: -37.836494 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -98.142025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.142025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.200349 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.266 local terms energy: -31.792197 where: bonds (distance) C4'-P energy: -6.813 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -5.987 flat angles P-C4'-P energy: -2.453 tors. eta vs tors. theta energy: -7.942 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -91.029766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.029766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.144324 (E_RNA) where: Base-Base interactions energy: -60.665 where: short stacking energy: -21.878 Base-Backbone interact. energy: -1.420 local terms energy: -29.059273 where: bonds (distance) C4'-P energy: -5.469 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -95.190855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.190855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.196562 (E_RNA) where: Base-Base interactions energy: -63.105 where: short stacking energy: -29.387 Base-Backbone interact. energy: -0.003 local terms energy: -32.088582 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -7.487 flat angles P-C4'-P energy: -3.406 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -84.548818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.548818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.805159 (E_RNA) where: Base-Base interactions energy: -54.920 where: short stacking energy: -18.604 Base-Backbone interact. energy: -0.113 local terms energy: -29.771979 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -5.524 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -110.651485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.651485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774556 (E_RNA) where: Base-Base interactions energy: -72.924 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.046 local terms energy: -37.804301 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -110.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536700 (E_RNA) where: Base-Base interactions energy: -72.529 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.588 local terms energy: -37.419619 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.242 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: -7.636 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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -105.722804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.722804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.760892 (E_RNA) where: Base-Base interactions energy: -68.109 where: short stacking energy: -29.130 Base-Backbone interact. energy: -0.374 local terms energy: -37.277943 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -5.412 tors. eta vs tors. theta energy: -7.243 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -105.823539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.823539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.855476 (E_RNA) where: Base-Base interactions energy: -69.857 where: short stacking energy: -33.046 Base-Backbone interact. energy: -0.289 local terms energy: -35.709499 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -101.508535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.508535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.538003 (E_RNA) where: Base-Base interactions energy: -67.407 where: short stacking energy: -28.896 Base-Backbone interact. energy: -1.275 local terms energy: -32.855756 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.917 flat angles C4'-P-C4' energy: -8.778 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: -4.302 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -100.612596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.612596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.676208 (E_RNA) where: Base-Base interactions energy: -66.257 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.302 local terms energy: -34.116772 where: bonds (distance) C4'-P energy: -4.918 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -5.514 tors. eta vs tors. theta energy: -7.704 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -91.442100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.442100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.509004 (E_RNA) where: Base-Base interactions energy: -63.838 where: short stacking energy: -26.760 Base-Backbone interact. energy: -0.004 local terms energy: -27.666909 where: bonds (distance) C4'-P energy: -6.194 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -5.168 flat angles P-C4'-P energy: -3.933 tors. eta vs tors. theta energy: -4.754 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -99.639864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.639864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.669360 (E_RNA) where: Base-Base interactions energy: -69.144 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.527 local terms energy: -29.998242 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -4.253 flat angles P-C4'-P energy: -2.480 tors. eta vs tors. theta energy: -6.357 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -90.386834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.386834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.386834 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -25.822 Base-Backbone interact. energy: -0.098 local terms energy: -30.622059 where: bonds (distance) C4'-P energy: -3.386 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -7.929 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -84.825624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.825624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.825624 (E_RNA) where: Base-Base interactions energy: -61.040 where: short stacking energy: -26.074 Base-Backbone interact. energy: 0.226 local terms energy: -24.012279 where: bonds (distance) C4'-P energy: -1.748 bonds (distance) P-C4' energy: -6.508 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -3.920 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -108.451085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.451085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.451085 (E_RNA) where: Base-Base interactions energy: -68.709 where: short stacking energy: -27.811 Base-Backbone interact. energy: -1.040 local terms energy: -38.701630 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.527 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -6.618 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -105.620076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.620076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.620076 (E_RNA) where: Base-Base interactions energy: -67.876 where: short stacking energy: -26.019 Base-Backbone interact. energy: -0.583 local terms energy: -37.161036 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -7.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -106.977269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.977269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.977269 (E_RNA) where: Base-Base interactions energy: -70.947 where: short stacking energy: -29.632 Base-Backbone interact. energy: -0.433 local terms energy: -35.596550 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -7.951 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -97.981444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.981444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.005724 (E_RNA) where: Base-Base interactions energy: -65.892 where: short stacking energy: -26.361 Base-Backbone interact. energy: -0.301 local terms energy: -31.813019 where: bonds (distance) C4'-P energy: -6.361 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.335 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -6.990 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: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -99.024192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.024192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.078407 (E_RNA) where: Base-Base interactions energy: -64.869 where: short stacking energy: -29.025 Base-Backbone interact. energy: -0.007 local terms energy: -34.202863 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -96.429331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.429331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.429989 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.185 local terms energy: -28.126890 where: bonds (distance) C4'-P energy: -5.343 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -5.030 flat angles P-C4'-P energy: -4.153 tors. eta vs tors. theta energy: -6.000 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: 87 Temperature: 1.200000 Total energy: -99.195108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.195108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.241858 (E_RNA) where: Base-Base interactions energy: -68.118 where: short stacking energy: -27.865 Base-Backbone interact. energy: -0.105 local terms energy: -31.018741 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -1.988 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -95.453039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.453039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.453039 (E_RNA) where: Base-Base interactions energy: -63.452 where: short stacking energy: -24.804 Base-Backbone interact. energy: -1.378 local terms energy: -30.623389 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -3.127 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -7.304 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: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -101.478428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.478428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.520773 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -28.229 Base-Backbone interact. energy: -0.290 local terms energy: -37.429783 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -90.951565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.951565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.137825 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -25.026 Base-Backbone interact. energy: -0.001 local terms energy: -33.999960 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -5.128 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -110.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.209100 (E_RNA) where: Base-Base interactions energy: -74.865 where: short stacking energy: -27.524 Base-Backbone interact. energy: -0.004 local terms energy: -35.339624 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.203 flat angles C4'-P-C4' energy: -5.390 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -109.330288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.330288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.350371 (E_RNA) where: Base-Base interactions energy: -72.584 where: short stacking energy: -31.634 Base-Backbone interact. energy: -1.102 local terms energy: -35.664365 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -6.565 tors. eta vs tors. theta energy: -7.286 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -106.412028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.412028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484406 (E_RNA) where: Base-Base interactions energy: -70.673 where: short stacking energy: -30.722 Base-Backbone interact. energy: -0.897 local terms energy: -34.914115 where: bonds (distance) C4'-P energy: -4.868 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.513 flat angles P-C4'-P energy: -4.982 tors. eta vs tors. theta energy: -7.994 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: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -105.124774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.124774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132844 (E_RNA) where: Base-Base interactions energy: -67.926 where: short stacking energy: -26.178 Base-Backbone interact. energy: -0.928 local terms energy: -36.278790 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -8.221 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: 88 Temperature: 1.100000 Total energy: -102.291996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.291996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.291996 (E_RNA) where: Base-Base interactions energy: -68.053 where: short stacking energy: -27.051 Base-Backbone interact. energy: -0.071 local terms energy: -34.168280 where: bonds (distance) C4'-P energy: -4.306 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -96.520541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.520541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.548819 (E_RNA) where: Base-Base interactions energy: -64.294 where: short stacking energy: -26.536 Base-Backbone interact. energy: 0.019 local terms energy: -32.273444 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.445 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -99.593142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.593142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.678247 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -28.777 Base-Backbone interact. energy: -0.272 local terms energy: -33.463702 where: bonds (distance) C4'-P energy: -7.082 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -5.780 flat angles P-C4'-P energy: -3.883 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -103.102759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.102759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.112854 (E_RNA) where: Base-Base interactions energy: -67.376 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.142 local terms energy: -35.594663 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -6.171 flat angles C4'-P-C4' energy: -7.350 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.983368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.983368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.179126 (E_RNA) where: Base-Base interactions energy: -58.967 where: short stacking energy: -23.407 Base-Backbone interact. energy: -0.163 local terms energy: -34.049137 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -6.311 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -77.960088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.960088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.073814 (E_RNA) where: Base-Base interactions energy: -48.997 where: short stacking energy: -16.444 Base-Backbone interact. energy: -0.062 local terms energy: -29.015053 where: bonds (distance) C4'-P energy: -6.947 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -3.218 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -3.954 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -105.149431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.149431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.149431 (E_RNA) where: Base-Base interactions energy: -70.444 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.001 local terms energy: -34.704814 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.287 flat angles C4'-P-C4' energy: -8.774 flat angles P-C4'-P energy: -4.062 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -104.724587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.724587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.742607 (E_RNA) where: Base-Base interactions energy: -69.398 where: short stacking energy: -32.810 Base-Backbone interact. energy: -0.001 local terms energy: -35.343469 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -102.015609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.015609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.022657 (E_RNA) where: Base-Base interactions energy: -67.436 where: short stacking energy: -28.138 Base-Backbone interact. energy: -0.248 local terms energy: -34.338611 where: bonds (distance) C4'-P energy: -4.816 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -103.305179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305179 (E_RNA) where: Base-Base interactions energy: -67.896 where: short stacking energy: -30.000 Base-Backbone interact. energy: -0.001 local terms energy: -35.408498 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -5.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -103.855671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.855671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.859253 (E_RNA) where: Base-Base interactions energy: -67.248 where: short stacking energy: -30.064 Base-Backbone interact. energy: 1.140 local terms energy: -37.751400 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.506 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -94.594926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.594926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.604936 (E_RNA) where: Base-Base interactions energy: -65.634 where: short stacking energy: -24.892 Base-Backbone interact. energy: -0.066 local terms energy: -28.905805 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.047 flat angles C4'-P-C4' energy: -4.620 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -94.754010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.754010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.774151 (E_RNA) where: Base-Base interactions energy: -63.658 where: short stacking energy: -23.825 Base-Backbone interact. energy: -0.560 local terms energy: -30.556131 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -99.727219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.811442 (E_RNA) where: Base-Base interactions energy: -65.095 where: short stacking energy: -29.021 Base-Backbone interact. energy: -0.002 local terms energy: -34.713555 where: bonds (distance) C4'-P energy: -6.467 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -93.455639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.455639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.542139 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.585 local terms energy: -31.099863 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -6.116 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: -7.798 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -93.750883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.775827 (E_RNA) where: Base-Base interactions energy: -64.534 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.426 local terms energy: -28.815607 where: bonds (distance) C4'-P energy: -6.082 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -1.133 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -106.304813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.304813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.433574 (E_RNA) where: Base-Base interactions energy: -69.467 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.009 local terms energy: -36.957496 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -108.735320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.735320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.772503 (E_RNA) where: Base-Base interactions energy: -70.323 where: short stacking energy: -28.091 Base-Backbone interact. energy: -0.967 local terms energy: -37.482882 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -103.977105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.977105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.977105 (E_RNA) where: Base-Base interactions energy: -73.343 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.000 local terms energy: -30.633326 where: bonds (distance) C4'-P energy: -5.100 bonds (distance) P-C4' energy: -4.163 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -4.814 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -101.313287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.313287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.461318 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -29.956 Base-Backbone interact. energy: -0.018 local terms energy: -35.586064 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -5.920 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -7.616 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: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -109.691905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.691905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.722267 (E_RNA) where: Base-Base interactions energy: -69.025 where: short stacking energy: -32.695 Base-Backbone interact. energy: -1.188 local terms energy: -39.509166 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -6.396 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -99.225334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.225334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.225334 (E_RNA) where: Base-Base interactions energy: -69.566 where: short stacking energy: -27.125 Base-Backbone interact. energy: -1.091 local terms energy: -28.568566 where: bonds (distance) C4'-P energy: -3.217 bonds (distance) P-C4' energy: -7.373 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -5.386 tors. eta vs tors. theta energy: -5.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -97.727369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.727369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.732571 (E_RNA) where: Base-Base interactions energy: -63.663 where: short stacking energy: -25.580 Base-Backbone interact. energy: -0.853 local terms energy: -33.216621 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -6.855 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -7.390 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: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -99.925053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.074531 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -25.818 Base-Backbone interact. energy: -1.386 local terms energy: -35.344874 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -7.310 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -96.264304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.264304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.366568 (E_RNA) where: Base-Base interactions energy: -64.495 where: short stacking energy: -27.509 Base-Backbone interact. energy: 0.468 local terms energy: -32.340317 where: bonds (distance) C4'-P energy: -6.297 bonds (distance) P-C4' energy: -6.034 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -93.705131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.705131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.705131 (E_RNA) where: Base-Base interactions energy: -58.085 where: short stacking energy: -21.759 Base-Backbone interact. energy: -0.602 local terms energy: -35.017466 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -8.839 flat angles P-C4'-P energy: -5.379 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -109.839526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.839526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.839526 (E_RNA) where: Base-Base interactions energy: -71.103 where: short stacking energy: -29.888 Base-Backbone interact. energy: -1.685 local terms energy: -37.051534 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -5.914 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -9.315 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -111.240805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.240805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.240805 (E_RNA) where: Base-Base interactions energy: -71.853 where: short stacking energy: -29.156 Base-Backbone interact. energy: -1.046 local terms energy: -38.341674 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.133 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -6.926 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: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -109.988273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.988273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.034794 (E_RNA) where: Base-Base interactions energy: -73.327 where: short stacking energy: -29.906 Base-Backbone interact. energy: -1.275 local terms energy: -35.432291 where: bonds (distance) C4'-P energy: -6.611 bonds (distance) P-C4' energy: -8.905 flat angles C4'-P-C4' energy: -8.920 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -102.587282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.587282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.600214 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -26.001 Base-Backbone interact. energy: -0.729 local terms energy: -37.008486 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -8.801 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -102.143967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.143967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.146628 (E_RNA) where: Base-Base interactions energy: -71.266 where: short stacking energy: -28.856 Base-Backbone interact. energy: -0.422 local terms energy: -30.459428 where: bonds (distance) C4'-P energy: -5.154 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.327 flat angles P-C4'-P energy: -2.840 tors. eta vs tors. theta energy: -6.759 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -101.094996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.094996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.116967 (E_RNA) where: Base-Base interactions energy: -64.441 where: short stacking energy: -26.732 Base-Backbone interact. energy: -0.528 local terms energy: -36.147383 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.128 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -5.798 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: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -98.985734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.985734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.985734 (E_RNA) where: Base-Base interactions energy: -65.780 where: short stacking energy: -23.575 Base-Backbone interact. energy: -0.057 local terms energy: -33.148478 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.975 flat angles P-C4'-P energy: -3.486 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -96.772481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.772481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.772481 (E_RNA) where: Base-Base interactions energy: -66.293 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.863 local terms energy: -29.616148 where: bonds (distance) C4'-P energy: -5.444 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -5.514 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -94.835992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.835992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.921648 (E_RNA) where: Base-Base interactions energy: -61.614 where: short stacking energy: -28.589 Base-Backbone interact. energy: -0.007 local terms energy: -33.300448 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -5.737 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -6.901 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -83.849097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.849097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.097266 (E_RNA) where: Base-Base interactions energy: -54.049 where: short stacking energy: -18.564 Base-Backbone interact. energy: -0.143 local terms energy: -29.905205 where: bonds (distance) C4'-P energy: -8.458 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -2.928 tors. eta vs tors. theta energy: -4.204 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: 92 Temperature: 0.900000 Total energy: -109.532408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.532408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.532408 (E_RNA) where: Base-Base interactions energy: -71.450 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.322 local terms energy: -37.760923 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -106.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.428467 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -28.405 Base-Backbone interact. energy: -0.000 local terms energy: -33.286536 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -102.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.048547 (E_RNA) where: Base-Base interactions energy: -67.712 where: short stacking energy: -28.673 Base-Backbone interact. energy: -0.045 local terms energy: -35.291988 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -7.881 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -102.318213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.318213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.318213 (E_RNA) where: Base-Base interactions energy: -67.768 where: short stacking energy: -26.079 Base-Backbone interact. energy: -0.426 local terms energy: -34.124275 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -4.698 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -102.217554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.217554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.315627 (E_RNA) where: Base-Base interactions energy: -71.598 where: short stacking energy: -29.133 Base-Backbone interact. energy: -1.209 local terms energy: -29.509105 where: bonds (distance) C4'-P energy: -4.612 bonds (distance) P-C4' energy: -6.643 flat angles C4'-P-C4' energy: -4.265 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -8.378 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: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -99.443745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.443745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.452944 (E_RNA) where: Base-Base interactions energy: -68.122 where: short stacking energy: -22.957 Base-Backbone interact. energy: -0.081 local terms energy: -31.249749 where: bonds (distance) C4'-P energy: -3.763 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.476 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -88.549036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.559711 (E_RNA) where: Base-Base interactions energy: -60.938 where: short stacking energy: -23.050 Base-Backbone interact. energy: -0.003 local terms energy: -27.619171 where: bonds (distance) C4'-P energy: -5.729 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -94.266612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.280727 (E_RNA) where: Base-Base interactions energy: -57.472 where: short stacking energy: -18.939 Base-Backbone interact. energy: -0.000 local terms energy: -36.808393 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -96.266640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.266640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.295760 (E_RNA) where: Base-Base interactions energy: -64.238 where: short stacking energy: -21.842 Base-Backbone interact. energy: -0.093 local terms energy: -31.964206 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -2.286 tors. eta vs tors. theta energy: -7.352 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -87.800265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.800265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.837985 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -22.455 Base-Backbone interact. energy: 0.881 local terms energy: -29.179556 where: bonds (distance) C4'-P energy: -5.778 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -4.757 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -106.121418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.147177 (E_RNA) where: Base-Base interactions energy: -70.182 where: short stacking energy: -30.814 Base-Backbone interact. energy: -0.173 local terms energy: -35.792573 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -7.612 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -107.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.756119 (E_RNA) where: Base-Base interactions energy: -66.488 where: short stacking energy: -28.384 Base-Backbone interact. energy: -0.034 local terms energy: -41.233822 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -9.146 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -9.383 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: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -107.228384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.228384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.228384 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -30.195 Base-Backbone interact. energy: -1.155 local terms energy: -34.745720 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -4.933 tors. eta vs tors. theta energy: -5.778 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -104.267198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.299462 (E_RNA) where: Base-Base interactions energy: -69.960 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.622 local terms energy: -33.716915 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -3.091 tors. eta vs tors. theta energy: -7.535 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: 93 Temperature: 1.100000 Total energy: -103.964375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.964375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.036150 (E_RNA) where: Base-Base interactions energy: -69.394 where: short stacking energy: -26.838 Base-Backbone interact. energy: -1.248 local terms energy: -33.394243 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -3.707 tors. eta vs tors. theta energy: -8.444 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -99.467843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.467843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.541758 (E_RNA) where: Base-Base interactions energy: -63.025 where: short stacking energy: -24.044 Base-Backbone interact. energy: -0.946 local terms energy: -35.570782 where: bonds (distance) C4'-P energy: -4.264 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -8.392 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -92.890255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.890255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.890255 (E_RNA) where: Base-Base interactions energy: -63.190 where: short stacking energy: -24.138 Base-Backbone interact. energy: -0.591 local terms energy: -29.109186 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.872 flat angles P-C4'-P energy: -3.296 tors. eta vs tors. theta energy: -5.157 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -96.103895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.103895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.124095 (E_RNA) where: Base-Base interactions energy: -65.076 where: short stacking energy: -28.463 Base-Backbone interact. energy: -0.019 local terms energy: -31.029076 where: bonds (distance) C4'-P energy: -6.695 bonds (distance) P-C4' energy: -6.824 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -5.521 tors. eta vs tors. theta energy: -6.487 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -91.188343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.188343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.246738 (E_RNA) where: Base-Base interactions energy: -63.164 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.000 local terms energy: -28.082808 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -2.752 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -6.910 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -91.283296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.283296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.343650 (E_RNA) where: Base-Base interactions energy: -61.488 where: short stacking energy: -24.018 Base-Backbone interact. energy: -1.156 local terms energy: -28.700235 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -6.170 flat angles C4'-P-C4' energy: -5.425 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -6.325 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: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -107.923047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.923047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.101828 (E_RNA) where: Base-Base interactions energy: -69.705 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.000 local terms energy: -38.396263 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.731 flat angles P-C4'-P energy: -5.548 tors. eta vs tors. theta energy: -9.792 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: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -108.939467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.939467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.944248 (E_RNA) where: Base-Base interactions energy: -72.943 where: short stacking energy: -30.891 Base-Backbone interact. energy: -0.981 local terms energy: -35.020005 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -5.597 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -106.029110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.029110 (E_RNA) where: Base-Base interactions energy: -70.567 where: short stacking energy: -30.501 Base-Backbone interact. energy: -1.131 local terms energy: -34.331834 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -98.244312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.244312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.244312 (E_RNA) where: Base-Base interactions energy: -66.525 where: short stacking energy: -23.871 Base-Backbone interact. energy: -0.109 local terms energy: -31.611032 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.328 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -98.794025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.794025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.840829 (E_RNA) where: Base-Base interactions energy: -66.619 where: short stacking energy: -28.309 Base-Backbone interact. energy: 0.249 local terms energy: -32.471217 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -3.678 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.032 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -97.659959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.659959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.754940 (E_RNA) where: Base-Base interactions energy: -66.451 where: short stacking energy: -26.764 Base-Backbone interact. energy: -0.391 local terms energy: -30.913093 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -6.105 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: -6.006 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -91.832448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.832448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.840835 (E_RNA) where: Base-Base interactions energy: -64.384 where: short stacking energy: -24.272 Base-Backbone interact. energy: -0.569 local terms energy: -26.888049 where: bonds (distance) C4'-P energy: -5.920 bonds (distance) P-C4' energy: -4.391 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -3.143 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -90.035263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.035263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.711602 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -23.004 Base-Backbone interact. energy: -0.943 local terms energy: -32.986052 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -90.734499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.734499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.893249 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -21.692 Base-Backbone interact. energy: -0.833 local terms energy: -30.327382 where: bonds (distance) C4'-P energy: -6.300 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -5.502 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -6.669 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -93.103317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.103317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.134241 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -26.341 Base-Backbone interact. energy: -0.717 local terms energy: -30.407049 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -4.429 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.251762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.251762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316868 (E_RNA) where: Base-Base interactions energy: -72.300 where: short stacking energy: -28.704 Base-Backbone interact. energy: -0.913 local terms energy: -36.103569 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -9.029 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -6.418 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: 2, replica: 10 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.015006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.015006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.041016 (E_RNA) where: Base-Base interactions energy: -69.472 where: short stacking energy: -32.627 Base-Backbone interact. energy: -0.116 local terms energy: -37.452826 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -7.643 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -105.837299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.837299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.837299 (E_RNA) where: Base-Base interactions energy: -70.025 where: short stacking energy: -29.047 Base-Backbone interact. energy: -2.649 local terms energy: -33.163354 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.676 flat angles P-C4'-P energy: -3.956 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -102.356814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.356814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.356814 (E_RNA) where: Base-Base interactions energy: -68.490 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.093 local terms energy: -33.773600 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.285 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -7.039 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -103.590058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.590058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.608117 (E_RNA) where: Base-Base interactions energy: -68.972 where: short stacking energy: -28.052 Base-Backbone interact. energy: -0.448 local terms energy: -34.188390 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -101.012595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.012595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.020537 (E_RNA) where: Base-Base interactions energy: -67.234 where: short stacking energy: -26.792 Base-Backbone interact. energy: -0.719 local terms energy: -33.067408 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -8.373 flat angles P-C4'-P energy: -5.697 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -92.954028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.954028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.954028 (E_RNA) where: Base-Base interactions energy: -62.712 where: short stacking energy: -21.163 Base-Backbone interact. energy: -0.101 local terms energy: -30.141024 where: bonds (distance) C4'-P energy: -6.851 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -4.767 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -92.275414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.275414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.300465 (E_RNA) where: Base-Base interactions energy: -64.997 where: short stacking energy: -26.957 Base-Backbone interact. energy: -0.006 local terms energy: -27.297835 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -6.922 flat angles P-C4'-P energy: -0.230 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -93.705928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.705928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.819788 (E_RNA) where: Base-Base interactions energy: -60.087 where: short stacking energy: -24.404 Base-Backbone interact. energy: -0.035 local terms energy: -33.698119 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -8.496 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -88.807405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.807405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.833234 (E_RNA) where: Base-Base interactions energy: -59.025 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.000 local terms energy: -29.808179 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -2.879 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -111.327634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.327634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.364029 (E_RNA) where: Base-Base interactions energy: -72.138 where: short stacking energy: -29.921 Base-Backbone interact. energy: -0.772 local terms energy: -38.453586 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.047 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -9.607 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -104.101041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.101041 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.057 local terms energy: -33.767391 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.394 flat angles P-C4'-P energy: -3.121 tors. eta vs tors. theta energy: -7.385 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -104.999811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.999811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.011154 (E_RNA) where: Base-Base interactions energy: -67.116 where: short stacking energy: -24.399 Base-Backbone interact. energy: -0.000 local terms energy: -37.894898 where: bonds (distance) C4'-P energy: -7.899 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -101.913395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.913395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.037695 (E_RNA) where: Base-Base interactions energy: -66.835 where: short stacking energy: -25.173 Base-Backbone interact. energy: -0.023 local terms energy: -35.179333 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -5.824 flat angles P-C4'-P energy: -3.467 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -107.421350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.421350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.438682 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -27.239 Base-Backbone interact. energy: -1.640 local terms energy: -36.013790 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -99.703448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.703448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.825939 (E_RNA) where: Base-Base interactions energy: -67.320 where: short stacking energy: -27.118 Base-Backbone interact. energy: -0.122 local terms energy: -32.383571 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -6.783 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -7.017 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -102.973943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.973943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.973943 (E_RNA) where: Base-Base interactions energy: -70.796 where: short stacking energy: -29.450 Base-Backbone interact. energy: -0.463 local terms energy: -31.714881 where: bonds (distance) C4'-P energy: -5.062 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -8.359 flat angles P-C4'-P energy: -6.449 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -99.452974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.452974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.474050 (E_RNA) where: Base-Base interactions energy: -66.058 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.991 local terms energy: -32.425597 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -7.689 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: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -99.382021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.382021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.439867 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.084 local terms energy: -32.480910 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -5.481 flat angles P-C4'-P energy: -4.916 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -91.206096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.206096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.314492 (E_RNA) where: Base-Base interactions energy: -64.327 where: short stacking energy: -27.120 Base-Backbone interact. energy: -0.535 local terms energy: -26.452470 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -6.512 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -106.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.133079 (E_RNA) where: Base-Base interactions energy: -73.742 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.557 local terms energy: -31.833760 where: bonds (distance) C4'-P energy: -6.823 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -4.498 tors. eta vs tors. theta energy: -5.957 Dist. restrs. and SS energy: -0.000 (S_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: 97 Temperature: 0.950000 Total energy: -109.558329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.558329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.563837 (E_RNA) where: Base-Base interactions energy: -73.554 where: short stacking energy: -29.674 Base-Backbone interact. energy: -0.009 local terms energy: -36.000267 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.264 flat angles P-C4'-P energy: -3.629 tors. eta vs tors. theta energy: -9.815 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: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -100.333582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.333582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.363055 (E_RNA) where: Base-Base interactions energy: -66.734 where: short stacking energy: -24.501 Base-Backbone interact. energy: -0.238 local terms energy: -33.390672 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -2.473 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -97.606530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.794265 (E_RNA) where: Base-Base interactions energy: -65.304 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.006 local terms energy: -32.484380 where: bonds (distance) C4'-P energy: -5.026 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -6.957 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -104.877808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.951356 (E_RNA) where: Base-Base interactions energy: -69.743 where: short stacking energy: -28.114 Base-Backbone interact. energy: -0.383 local terms energy: -34.825469 where: bonds (distance) C4'-P energy: -5.713 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -8.820 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -99.417552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.417552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.468104 (E_RNA) where: Base-Base interactions energy: -64.836 where: short stacking energy: -25.531 Base-Backbone interact. energy: -0.053 local terms energy: -34.579190 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -6.701 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -99.254715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.254715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.429431 (E_RNA) where: Base-Base interactions energy: -66.554 where: short stacking energy: -31.021 Base-Backbone interact. energy: -1.938 local terms energy: -30.937963 where: bonds (distance) C4'-P energy: -2.819 bonds (distance) P-C4' energy: -7.519 flat angles C4'-P-C4' energy: -8.283 flat angles P-C4'-P energy: -3.237 tors. eta vs tors. theta energy: -9.081 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -93.494734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.494734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.581013 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -23.526 Base-Backbone interact. energy: -0.893 local terms energy: -33.579194 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -6.496 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -90.094750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.094750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.162193 (E_RNA) where: Base-Base interactions energy: -64.756 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.005 local terms energy: -25.400993 where: bonds (distance) C4'-P energy: -5.683 bonds (distance) P-C4' energy: -7.999 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -85.577391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.577391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.632195 (E_RNA) where: Base-Base interactions energy: -55.553 where: short stacking energy: -24.450 Base-Backbone interact. energy: -0.052 local terms energy: -30.027103 where: bonds (distance) C4'-P energy: -7.051 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -4.356 flat angles P-C4'-P energy: -3.186 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -111.710559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.710559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.710559 (E_RNA) where: Base-Base interactions energy: -73.373 where: short stacking energy: -29.617 Base-Backbone interact. energy: -0.675 local terms energy: -37.662220 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -6.655 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -105.637732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.637732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.637732 (E_RNA) where: Base-Base interactions energy: -70.041 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.054 local terms energy: -35.543139 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -8.985 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -105.007761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.007761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119011 (E_RNA) where: Base-Base interactions energy: -67.552 where: short stacking energy: -32.053 Base-Backbone interact. energy: -1.021 local terms energy: -36.545941 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -3.664 tors. eta vs tors. theta energy: -9.844 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: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -103.244557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.244557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.251616 (E_RNA) where: Base-Base interactions energy: -72.969 where: short stacking energy: -30.274 Base-Backbone interact. energy: -0.001 local terms energy: -30.282130 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -6.365 flat angles C4'-P-C4' energy: -2.677 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -7.876 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -105.155806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.199258 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -27.237 Base-Backbone interact. energy: -0.063 local terms energy: -36.199726 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.944 flat angles P-C4'-P energy: -4.554 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -96.144155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.144155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.186587 (E_RNA) where: Base-Base interactions energy: -59.254 where: short stacking energy: -24.924 Base-Backbone interact. energy: -0.354 local terms energy: -36.578335 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.491 flat angles C4'-P-C4' energy: -8.762 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -6.063 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: 98 Temperature: 1.200000 Total energy: -100.736551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.736551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.882447 (E_RNA) where: Base-Base interactions energy: -64.629 where: short stacking energy: -29.391 Base-Backbone interact. energy: -1.145 local terms energy: -35.108706 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.015 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -96.781865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.781865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.820912 (E_RNA) where: Base-Base interactions energy: -66.568 where: short stacking energy: -25.814 Base-Backbone interact. energy: -1.494 local terms energy: -28.758710 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.730 flat angles C4'-P-C4' energy: -5.234 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -93.884930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.884930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.896824 (E_RNA) where: Base-Base interactions energy: -66.090 where: short stacking energy: -28.662 Base-Backbone interact. energy: -0.519 local terms energy: -27.287892 where: bonds (distance) C4'-P energy: -3.192 bonds (distance) P-C4' energy: -4.845 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -4.228 tors. eta vs tors. theta energy: -6.647 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -85.909673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.909673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.019164 (E_RNA) where: Base-Base interactions energy: -59.363 where: short stacking energy: -23.801 Base-Backbone interact. energy: 0.927 local terms energy: -27.583927 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -5.337 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -2.379 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: 1, replica: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -109.090389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.090389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.114854 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -31.872 Base-Backbone interact. energy: 0.229 local terms energy: -38.172104 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.090 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -108.329848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.329848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.342986 (E_RNA) where: Base-Base interactions energy: -73.547 where: short stacking energy: -33.487 Base-Backbone interact. energy: -0.496 local terms energy: -34.299574 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -6.501 flat angles P-C4'-P energy: -3.610 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -105.412504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.412504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.459386 (E_RNA) where: Base-Base interactions energy: -69.869 where: short stacking energy: -29.475 Base-Backbone interact. energy: -0.324 local terms energy: -35.266176 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -2.473 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -107.144929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.194386 (E_RNA) where: Base-Base interactions energy: -69.060 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.001 local terms energy: -38.133120 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.040 flat angles C4'-P-C4' energy: -7.853 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -8.953 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: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -103.581024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.581024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.581024 (E_RNA) where: Base-Base interactions energy: -69.426 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.012 local terms energy: -34.142512 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -8.579 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -5.122 tors. eta vs tors. theta energy: -6.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -94.844329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.844329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.885187 (E_RNA) where: Base-Base interactions energy: -66.255 where: short stacking energy: -25.718 Base-Backbone interact. energy: -0.017 local terms energy: -28.613031 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -6.072 flat angles C4'-P-C4' energy: -8.808 flat angles P-C4'-P energy: -1.162 tors. eta vs tors. theta energy: -6.543 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: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -105.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750392 (E_RNA) where: Base-Base interactions energy: -71.323 where: short stacking energy: -29.857 Base-Backbone interact. energy: -0.153 local terms energy: -34.275137 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -7.796 flat angles C4'-P-C4' energy: -3.533 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -92.063520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.063520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.161205 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.000 local terms energy: -30.450988 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -4.105 flat angles P-C4'-P energy: -2.769 tors. eta vs tors. theta energy: -8.624 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: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -98.636995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.636995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.745029 (E_RNA) where: Base-Base interactions energy: -67.160 where: short stacking energy: -27.708 Base-Backbone interact. energy: -0.542 local terms energy: -31.042586 where: bonds (distance) C4'-P energy: -4.828 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.889 flat angles P-C4'-P energy: -4.710 tors. eta vs tors. theta energy: -3.528 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: 99 Temperature: 1.350000 Total energy: -94.251107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.251107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.276190 (E_RNA) where: Base-Base interactions energy: -59.187 where: short stacking energy: -24.223 Base-Backbone interact. energy: -0.633 local terms energy: -34.456818 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.555 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -8.396 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -107.804924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.804924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.809837 (E_RNA) where: Base-Base interactions energy: -70.887 where: short stacking energy: -31.213 Base-Backbone interact. energy: -0.511 local terms energy: -36.412388 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -7.538 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -9.438 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: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -109.543952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.543952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.544285 (E_RNA) where: Base-Base interactions energy: -74.568 where: short stacking energy: -30.425 Base-Backbone interact. energy: -0.094 local terms energy: -34.882166 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.857 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -105.218277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.218277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.218277 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -30.347 Base-Backbone interact. energy: -0.156 local terms energy: -31.699350 where: bonds (distance) C4'-P energy: -4.048 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -7.113 flat angles P-C4'-P energy: -5.580 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: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -102.080932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.080932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.376292 (E_RNA) where: Base-Base interactions energy: -66.143 where: short stacking energy: -27.278 Base-Backbone interact. energy: -1.297 local terms energy: -34.936440 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -5.600 flat angles C4'-P-C4' energy: -6.491 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.295 (S_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: 100 Temperature: 1.100000 Total energy: -103.776611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.814518 (E_RNA) where: Base-Base interactions energy: -70.560 where: short stacking energy: -28.081 Base-Backbone interact. energy: -0.349 local terms energy: -32.905941 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -97.032148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.032148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.032148 (E_RNA) where: Base-Base interactions energy: -62.822 where: short stacking energy: -24.751 Base-Backbone interact. energy: -0.923 local terms energy: -33.287332 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.356 flat angles P-C4'-P energy: -5.623 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: 7, replica: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -91.547052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.547052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.602250 (E_RNA) where: Base-Base interactions energy: -64.152 where: short stacking energy: -23.667 Base-Backbone interact. energy: 0.103 local terms energy: -27.552900 where: bonds (distance) C4'-P energy: -3.539 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -4.762 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -94.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.475600 (E_RNA) where: Base-Base interactions energy: -62.354 where: short stacking energy: -26.625 Base-Backbone interact. energy: -1.408 local terms energy: -30.713497 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -6.962 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -95.199029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.199029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.207296 (E_RNA) where: Base-Base interactions energy: -63.512 where: short stacking energy: -26.892 Base-Backbone interact. energy: -0.002 local terms energy: -31.694037 where: bonds (distance) C4'-P energy: -3.834 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -6.048 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -86.466722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.466722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.564751 (E_RNA) where: Base-Base interactions energy: -58.322 where: short stacking energy: -22.177 Base-Backbone interact. energy: -0.050 local terms energy: -28.192817 where: bonds (distance) C4'-P energy: -6.607 bonds (distance) P-C4' energy: -6.168 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -1.022 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -106.620632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.620632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639421 (E_RNA) where: Base-Base interactions energy: -69.802 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.401 local terms energy: -36.436018 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -6.009 tors. eta vs tors. theta energy: -7.088 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: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -106.595715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.595715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.633278 (E_RNA) where: Base-Base interactions energy: -71.872 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.272 local terms energy: -34.488923 where: bonds (distance) C4'-P energy: -6.205 bonds (distance) P-C4' energy: -6.980 flat angles C4'-P-C4' energy: -6.773 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -8.440 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -102.749528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.749528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.911759 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.000 local terms energy: -36.121985 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.002 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -3.260 tors. eta vs tors. theta energy: -8.877 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: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -104.394150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.394150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491325 (E_RNA) where: Base-Base interactions energy: -66.755 where: short stacking energy: -23.566 Base-Backbone interact. energy: -2.105 local terms energy: -35.631088 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -5.069 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: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -100.673675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.673675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.673675 (E_RNA) where: Base-Base interactions energy: -68.510 where: short stacking energy: -28.626 Base-Backbone interact. energy: -0.686 local terms energy: -31.477173 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -4.767 flat angles P-C4'-P energy: -4.796 tors. eta vs tors. theta energy: -7.296 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -98.787873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.787873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.855849 (E_RNA) where: Base-Base interactions energy: -66.045 where: short stacking energy: -29.224 Base-Backbone interact. energy: -1.373 local terms energy: -31.438062 where: bonds (distance) C4'-P energy: -4.951 bonds (distance) P-C4' energy: -8.792 flat angles C4'-P-C4' energy: -6.513 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -6.698 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: 101 Temperature: 1.200000 Total energy: -95.944294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.944294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.011608 (E_RNA) where: Base-Base interactions energy: -63.231 where: short stacking energy: -22.260 Base-Backbone interact. energy: -1.271 local terms energy: -31.509893 where: bonds (distance) C4'-P energy: -5.141 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -4.062 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: 101 Temperature: 1.250000 Total energy: -96.940895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.940895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.940895 (E_RNA) where: Base-Base interactions energy: -63.663 where: short stacking energy: -23.993 Base-Backbone interact. energy: -0.633 local terms energy: -32.645250 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.206 flat angles P-C4'-P energy: -4.334 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: 101 Temperature: 1.300000 Total energy: -94.611528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.611528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.644537 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.007 local terms energy: -25.350885 where: bonds (distance) C4'-P energy: -3.563 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -5.686 flat angles P-C4'-P energy: -3.576 tors. eta vs tors. theta energy: -5.972 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -88.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.164120 (E_RNA) where: Base-Base interactions energy: -59.801 where: short stacking energy: -23.005 Base-Backbone interact. energy: -0.500 local terms energy: -27.863063 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.990 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -3.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1407151 moves confirmed later: 1583047 all moves confirmed: 2990198 percent of confirmed moves: 1.868874 current total energy: -80.316108 recalc. total energy: -80.316108 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1272449 moves confirmed later: 1426328 all moves confirmed: 2698777 percent of confirmed moves: 1.686736 current total energy: -78.431099 recalc. total energy: -78.431099 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1387846 moves confirmed later: 1569437 all moves confirmed: 2957283 percent of confirmed moves: 1.848302 current total energy: -67.896173 recalc. total energy: -67.896173 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1281413 moves confirmed later: 1436156 all moves confirmed: 2717569 percent of confirmed moves: 1.698481 current total energy: -85.629485 recalc. total energy: -85.629485 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1320946 moves confirmed later: 1481781 all moves confirmed: 2802727 percent of confirmed moves: 1.751704 current total energy: -81.899133 recalc. total energy: -81.899133 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1351052 moves confirmed later: 1513248 all moves confirmed: 2864300 percent of confirmed moves: 1.790188 current total energy: -73.075916 recalc. total energy: -73.075916 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1322757 moves confirmed later: 1484592 all moves confirmed: 2807349 percent of confirmed moves: 1.754593 current total energy: -64.254939 recalc. total energy: -64.254939 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1281275 moves confirmed later: 1437599 all moves confirmed: 2718874 percent of confirmed moves: 1.699296 current total energy: -55.988784 recalc. total energy: -55.988784 replica 7 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1271743 moves confirmed later: 1423818 all moves confirmed: 2695561 percent of confirmed moves: 1.684726 current total energy: -62.191438 recalc. total energy: -62.191438 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1331847 moves confirmed later: 1488052 all moves confirmed: 2819899 percent of confirmed moves: 1.762437 current total energy: -3.058601 recalc. total energy: -3.058601 out arg RESULTS//1/Tetraloop_10_steps-5da4d50d_01 Time of doing 1600000 iterations: 160.501 seconds