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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/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-4409f4b7/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-4409f4b7/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -103.839077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.839077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.869715 (E_RNA) where: Base-Base interactions energy: -71.588 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.530 local terms energy: -31.751244 where: bonds (distance) C4'-P energy: -4.405 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -5.910 flat angles P-C4'-P energy: -5.267 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -78.695632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.695632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.761089 (E_RNA) where: Base-Base interactions energy: -48.681 where: short stacking energy: -18.554 Base-Backbone interact. energy: -0.009 local terms energy: -30.071053 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.454 flat angles P-C4'-P energy: -4.951 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -54.739894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.739894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.326704 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -17.854 Base-Backbone interact. energy: -0.108 local terms energy: -31.222412 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -4.069 Dist. restrs. and SS energy: 4.587 (S_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: 3 Temperature: 1.300000 Total energy: -87.209845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.209845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.219571 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -24.446 Base-Backbone interact. energy: -0.210 local terms energy: -30.501733 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -5.622 flat angles C4'-P-C4' energy: -8.250 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -5.665 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -104.677870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740859 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -31.095 Base-Backbone interact. energy: -0.001 local terms energy: -33.904128 where: bonds (distance) C4'-P energy: -6.875 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.141 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -8.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -92.692615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.692615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.737913 (E_RNA) where: Base-Base interactions energy: -60.617 where: short stacking energy: -26.014 Base-Backbone interact. energy: -0.099 local terms energy: -32.021891 where: bonds (distance) C4'-P energy: -5.476 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -104.345191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.345191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.386913 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -28.682 Base-Backbone interact. energy: -0.917 local terms energy: -36.840432 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -5.817 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -8.959 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: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -94.463057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.463057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.463057 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -22.429 Base-Backbone interact. energy: -0.211 local terms energy: -31.714643 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.280 flat angles P-C4'-P energy: -2.702 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -91.891110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.891110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918215 (E_RNA) where: Base-Base interactions energy: -59.330 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.442 local terms energy: -32.145632 where: bonds (distance) C4'-P energy: -4.785 bonds (distance) P-C4' energy: -7.495 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -6.749 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -92.097715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.097715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.109394 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -21.586 Base-Backbone interact. energy: -0.308 local terms energy: -31.257901 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.199 flat angles C4'-P-C4' energy: -6.804 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -6.090 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: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -108.892492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.892492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894510 (E_RNA) where: Base-Base interactions energy: -71.315 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.042 local terms energy: -37.538448 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.759 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -96.626139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.626139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626139 (E_RNA) where: Base-Base interactions energy: -64.698 where: short stacking energy: -23.002 Base-Backbone interact. energy: -1.009 local terms energy: -30.919121 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -8.150 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -100.558433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.558433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.750051 (E_RNA) where: Base-Base interactions energy: -68.373 where: short stacking energy: -26.981 Base-Backbone interact. energy: -0.083 local terms energy: -32.293856 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -6.601 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -3.878 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.058121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.058121 (E_RNA) where: Base-Base interactions energy: -67.580 where: short stacking energy: -25.811 Base-Backbone interact. energy: -1.073 local terms energy: -31.405607 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -6.935 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -98.102782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.102782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.155922 (E_RNA) where: Base-Base interactions energy: -64.056 where: short stacking energy: -26.864 Base-Backbone interact. energy: -0.342 local terms energy: -33.757169 where: bonds (distance) C4'-P energy: -5.349 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -86.435351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.532154 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -20.137 Base-Backbone interact. energy: -0.001 local terms energy: -30.251299 where: bonds (distance) C4'-P energy: -6.426 bonds (distance) P-C4' energy: -7.792 flat angles C4'-P-C4' energy: -5.933 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -5.051 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.796763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796763 (E_RNA) where: Base-Base interactions energy: -75.235 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.399 local terms energy: -33.162573 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -4.634 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -7.273 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -106.787951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.787951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815286 (E_RNA) where: Base-Base interactions energy: -71.153 where: short stacking energy: -31.785 Base-Backbone interact. energy: -0.002 local terms energy: -35.661080 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -3.344 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -102.550113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.550113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.550113 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -28.200 Base-Backbone interact. energy: -1.088 local terms energy: -31.092715 where: bonds (distance) C4'-P energy: -6.221 bonds (distance) P-C4' energy: -5.275 flat angles C4'-P-C4' energy: -6.450 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -7.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -105.404639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.446217 (E_RNA) where: Base-Base interactions energy: -67.678 where: short stacking energy: -29.798 Base-Backbone interact. energy: -0.001 local terms energy: -37.766935 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -101.739278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.739278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739278 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -28.330 Base-Backbone interact. energy: -0.034 local terms energy: -34.048702 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.106 flat angles P-C4'-P energy: -1.847 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -97.763484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.763484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.767422 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.093 local terms energy: -33.211550 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -7.052 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -5.133 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.163480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.163480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.217369 (E_RNA) where: Base-Base interactions energy: -68.809 where: short stacking energy: -29.162 Base-Backbone interact. energy: -0.190 local terms energy: -33.218710 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -4.236 flat angles P-C4'-P energy: -6.116 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -96.869102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.869102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.890290 (E_RNA) where: Base-Base interactions energy: -64.859 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.019 local terms energy: -32.012510 where: bonds (distance) C4'-P energy: -5.112 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.772 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.697 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -88.396269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.421777 (E_RNA) where: Base-Base interactions energy: -62.540 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.022 local terms energy: -25.860153 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -6.069 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -84.467814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.467814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.530140 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -22.387 Base-Backbone interact. energy: -0.653 local terms energy: -26.097504 where: bonds (distance) C4'-P energy: -3.497 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -7.026 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -5.804 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -108.710465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.710465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.710465 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -30.947 Base-Backbone interact. energy: -1.652 local terms energy: -35.611715 where: bonds (distance) C4'-P energy: -6.987 bonds (distance) P-C4' energy: -6.231 flat angles C4'-P-C4' energy: -7.758 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -109.188517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188517 (E_RNA) where: Base-Base interactions energy: -71.625 where: short stacking energy: -30.013 Base-Backbone interact. energy: -2.209 local terms energy: -35.354976 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -6.571 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -6.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -109.863051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.863051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.863911 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -29.948 Base-Backbone interact. energy: -1.383 local terms energy: -35.630843 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.829 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -102.186280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.186280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.260651 (E_RNA) where: Base-Base interactions energy: -68.603 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.335 local terms energy: -33.322515 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -7.249 flat angles P-C4'-P energy: -1.561 tors. eta vs tors. theta energy: -7.824 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -103.458972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463287 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.406 local terms energy: -36.293758 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -100.430271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.430271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.598019 (E_RNA) where: Base-Base interactions energy: -71.691 where: short stacking energy: -31.048 Base-Backbone interact. energy: -0.016 local terms energy: -28.891203 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -4.198 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -3.980 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.713551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.713551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.866404 (E_RNA) where: Base-Base interactions energy: -63.354 where: short stacking energy: -23.815 Base-Backbone interact. energy: -1.506 local terms energy: -33.006504 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -6.221 flat angles P-C4'-P energy: -6.213 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -99.534473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.534473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.542602 (E_RNA) where: Base-Base interactions energy: -66.280 where: short stacking energy: -23.904 Base-Backbone interact. energy: -1.253 local terms energy: -32.009261 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -5.808 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -90.959498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.959498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.962559 (E_RNA) where: Base-Base interactions energy: -59.000 where: short stacking energy: -22.949 Base-Backbone interact. energy: -0.009 local terms energy: -31.953395 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -58.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -58.736304 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -18.306 Base-Backbone interact. energy: -0.023 local terms energy: -19.499065 where: bonds (distance) C4'-P energy: -5.499 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -2.482 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.975921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.988636 (E_RNA) where: Base-Base interactions energy: -70.967 where: short stacking energy: -29.126 Base-Backbone interact. energy: -0.191 local terms energy: -37.830768 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -9.884 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -104.807980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.807980 (E_RNA) where: Base-Base interactions energy: -66.037 where: short stacking energy: -29.217 Base-Backbone interact. energy: -0.757 local terms energy: -38.014141 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -102.854537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854537 (E_RNA) where: Base-Base interactions energy: -69.451 where: short stacking energy: -28.429 Base-Backbone interact. energy: -1.757 local terms energy: -31.647231 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.563 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -99.124235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.124235 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.055 local terms energy: -33.235467 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -9.254 flat angles P-C4'-P energy: -5.250 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -99.312998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.312998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.445386 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.401 local terms energy: -30.833399 where: bonds (distance) C4'-P energy: -6.051 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -6.819 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -5.349 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: 6, replica: 7 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -101.161005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.161005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.176201 (E_RNA) where: Base-Base interactions energy: -67.606 where: short stacking energy: -29.719 Base-Backbone interact. energy: -0.216 local terms energy: -33.354630 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -7.250 flat angles P-C4'-P energy: -2.966 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -97.390664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.390664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.501501 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -24.797 Base-Backbone interact. energy: -0.321 local terms energy: -33.610368 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -89.171502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.171502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.254172 (E_RNA) where: Base-Base interactions energy: -60.756 where: short stacking energy: -28.616 Base-Backbone interact. energy: -0.022 local terms energy: -28.476521 where: bonds (distance) C4'-P energy: -7.443 bonds (distance) P-C4' energy: -5.650 flat angles C4'-P-C4' energy: -5.529 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -95.051750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.051750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.226111 (E_RNA) where: Base-Base interactions energy: -63.229 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.239 local terms energy: -31.758188 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -8.888 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -1.491 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -56.435779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.435779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.718947 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -14.644 Base-Backbone interact. energy: -0.474 local terms energy: -27.078706 where: bonds (distance) C4'-P energy: -6.267 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -3.939 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 4.283 (S_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: 9 Temperature: 0.900000 Total energy: -109.780669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.780669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.780669 (E_RNA) where: Base-Base interactions energy: -72.648 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.089 local terms energy: -37.043893 where: bonds (distance) C4'-P energy: -6.521 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -7.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -107.275972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.275972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.275972 (E_RNA) where: Base-Base interactions energy: -69.345 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.005 local terms energy: -37.926384 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.969 flat angles P-C4'-P energy: -5.163 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -103.331918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.331918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.374905 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -26.455 Base-Backbone interact. energy: -0.290 local terms energy: -35.994388 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.888 flat angles P-C4'-P energy: -5.629 tors. eta vs tors. theta energy: -4.978 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -105.233966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.233966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.234445 (E_RNA) where: Base-Base interactions energy: -71.872 where: short stacking energy: -30.838 Base-Backbone interact. energy: -0.593 local terms energy: -32.769426 where: bonds (distance) C4'-P energy: -7.035 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -5.115 flat angles P-C4'-P energy: -4.144 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -100.266301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.266301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.338454 (E_RNA) where: Base-Base interactions energy: -66.623 where: short stacking energy: -30.387 Base-Backbone interact. energy: -0.000 local terms energy: -33.715187 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -6.390 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -107.626896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.626896 (E_RNA) where: Base-Base interactions energy: -72.865 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.000 local terms energy: -34.761336 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -4.309 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -94.928428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.928428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.935562 (E_RNA) where: Base-Base interactions energy: -67.773 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.759 local terms energy: -26.403531 where: bonds (distance) C4'-P energy: -2.803 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -7.772 flat angles P-C4'-P energy: -1.437 tors. eta vs tors. theta energy: -7.453 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: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -99.009126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.009126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.123038 (E_RNA) where: Base-Base interactions energy: -64.034 where: short stacking energy: -24.408 Base-Backbone interact. energy: -0.421 local terms energy: -34.668268 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.865 flat angles P-C4'-P energy: -5.135 tors. eta vs tors. theta energy: -5.197 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: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -89.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.813679 (E_RNA) where: Base-Base interactions energy: -60.530 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.350 local terms energy: -28.933532 where: bonds (distance) C4'-P energy: -4.206 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -7.720 flat angles P-C4'-P energy: -2.288 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -87.485344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.485344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.532112 (E_RNA) where: Base-Base interactions energy: -60.647 where: short stacking energy: -21.635 Base-Backbone interact. energy: -0.279 local terms energy: -26.605863 where: bonds (distance) C4'-P energy: -3.866 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -5.601 flat angles P-C4'-P energy: -2.198 tors. eta vs tors. theta energy: -6.729 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.700839 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -28.379 Base-Backbone interact. energy: -2.201 local terms energy: -34.862583 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.311 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -108.560051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.560051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.560051 (E_RNA) where: Base-Base interactions energy: -71.456 where: short stacking energy: -28.564 Base-Backbone interact. energy: -0.558 local terms energy: -36.545919 where: bonds (distance) C4'-P energy: -8.929 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -7.541 flat angles P-C4'-P energy: -3.336 tors. eta vs tors. theta energy: -8.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -104.846611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846611 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -27.099 Base-Backbone interact. energy: -0.031 local terms energy: -37.401895 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -9.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -104.946572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.946572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946572 (E_RNA) where: Base-Base interactions energy: -67.362 where: short stacking energy: -26.930 Base-Backbone interact. energy: -1.124 local terms energy: -36.460243 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -8.921 flat angles P-C4'-P energy: -5.811 tors. eta vs tors. theta energy: -6.648 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -102.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.920389 (E_RNA) where: Base-Base interactions energy: -67.818 where: short stacking energy: -27.782 Base-Backbone interact. energy: 0.114 local terms energy: -35.216492 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -4.054 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -8.881 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: 10 Temperature: 1.150000 Total energy: -99.226670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.226670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.254048 (E_RNA) where: Base-Base interactions energy: -66.607 where: short stacking energy: -27.276 Base-Backbone interact. energy: -0.290 local terms energy: -32.357763 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -6.796 flat angles C4'-P-C4' energy: -7.896 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -95.895814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.895814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.148081 (E_RNA) where: Base-Base interactions energy: -61.218 where: short stacking energy: -29.154 Base-Backbone interact. energy: -0.774 local terms energy: -34.156077 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.605 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -9.234 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: 8, replica: 7 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -97.961922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961922 (E_RNA) where: Base-Base interactions energy: -66.536 where: short stacking energy: -26.380 Base-Backbone interact. energy: -0.699 local terms energy: -30.726788 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (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: -87.611868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.611868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700205 (E_RNA) where: Base-Base interactions energy: -55.547 where: short stacking energy: -21.433 Base-Backbone interact. energy: -0.445 local terms energy: -31.708674 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -4.651 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -94.854200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.854200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.925176 (E_RNA) where: Base-Base interactions energy: -61.407 where: short stacking energy: -26.554 Base-Backbone interact. energy: -1.277 local terms energy: -32.240893 where: bonds (distance) C4'-P energy: -6.578 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -108.640506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.640506 (E_RNA) where: Base-Base interactions energy: -72.514 where: short stacking energy: -31.979 Base-Backbone interact. energy: -0.335 local terms energy: -35.791442 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -112.269217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.269217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.269217 (E_RNA) where: Base-Base interactions energy: -76.547 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.005 local terms energy: -35.717736 where: bonds (distance) C4'-P energy: -6.937 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -8.940 Dist. restrs. and SS energy: 0.000 (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: 11 Temperature: 1.000000 Total energy: -107.806770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.806770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.806770 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -29.145 Base-Backbone interact. energy: -1.740 local terms energy: -35.657677 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -6.459 flat angles P-C4'-P energy: -6.847 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -102.841120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.841120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841120 (E_RNA) where: Base-Base interactions energy: -71.269 where: short stacking energy: -30.709 Base-Backbone interact. energy: -0.002 local terms energy: -31.569861 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.562 flat angles P-C4'-P energy: 1.392 tors. eta vs tors. theta energy: -8.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -101.512857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.512857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.518052 (E_RNA) where: Base-Base interactions energy: -64.207 where: short stacking energy: -26.687 Base-Backbone interact. energy: -0.126 local terms energy: -37.184471 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -101.500423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.500423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.517216 (E_RNA) where: Base-Base interactions energy: -65.940 where: short stacking energy: -29.331 Base-Backbone interact. energy: -0.012 local terms energy: -35.565605 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -5.070 flat angles C4'-P-C4' energy: -5.283 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -9.401 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: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -101.327943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.327943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.359355 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -23.038 Base-Backbone interact. energy: -0.511 local terms energy: -35.885683 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -6.012 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -6.892 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -98.760104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.760104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.030908 (E_RNA) where: Base-Base interactions energy: -67.851 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.048 local terms energy: -31.131552 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -4.802 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -3.970 tors. eta vs tors. theta energy: -8.163 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: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -92.471860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.471860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475206 (E_RNA) where: Base-Base interactions energy: -61.796 where: short stacking energy: -23.422 Base-Backbone interact. energy: -0.630 local terms energy: -30.048846 where: bonds (distance) C4'-P energy: -4.331 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -89.290663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.290663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.347672 (E_RNA) where: Base-Base interactions energy: -60.907 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.018 local terms energy: -28.422642 where: bonds (distance) C4'-P energy: -6.635 bonds (distance) P-C4' energy: -4.792 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -2.418 tors. eta vs tors. theta energy: -7.408 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: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -108.541312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.543513 (E_RNA) where: Base-Base interactions energy: -73.051 where: short stacking energy: -29.815 Base-Backbone interact. energy: -0.301 local terms energy: -35.191810 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.886 flat angles C4'-P-C4' energy: -4.888 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.012582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.012582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.041202 (E_RNA) where: Base-Base interactions energy: -72.275 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.006 local terms energy: -35.760140 where: bonds (distance) C4'-P energy: -6.988 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -9.510 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -108.874309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.874309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.874309 (E_RNA) where: Base-Base interactions energy: -71.254 where: short stacking energy: -30.268 Base-Backbone interact. energy: -2.195 local terms energy: -35.424948 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -5.195 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -104.461987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.461987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.514454 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -25.477 Base-Backbone interact. energy: -0.048 local terms energy: -35.645382 where: bonds (distance) C4'-P energy: -4.190 bonds (distance) P-C4' energy: -8.573 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -103.151172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.151172 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -28.512 Base-Backbone interact. energy: -1.371 local terms energy: -33.547947 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -6.425 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -6.676 tors. eta vs tors. theta energy: -5.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -96.815023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.815023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.815023 (E_RNA) where: Base-Base interactions energy: -61.886 where: short stacking energy: -21.077 Base-Backbone interact. energy: -0.502 local terms energy: -34.426369 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -99.501944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.501944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.574237 (E_RNA) where: Base-Base interactions energy: -65.277 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.156 local terms energy: -34.141059 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.558 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -92.559801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.559801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.571643 (E_RNA) where: Base-Base interactions energy: -65.214 where: short stacking energy: -27.431 Base-Backbone interact. energy: -1.235 local terms energy: -26.122932 where: bonds (distance) C4'-P energy: -2.359 bonds (distance) P-C4' energy: -2.986 flat angles C4'-P-C4' energy: -6.160 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -91.876363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.876363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949412 (E_RNA) where: Base-Base interactions energy: -60.414 where: short stacking energy: -26.554 Base-Backbone interact. energy: -0.004 local terms energy: -31.530600 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -4.019 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -90.313027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.313027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387538 (E_RNA) where: Base-Base interactions energy: -59.950 where: short stacking energy: -21.286 Base-Backbone interact. energy: -0.265 local terms energy: -30.173375 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -6.403 flat angles C4'-P-C4' energy: -3.472 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -6.421 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -108.637400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.637400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.637400 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -28.192 Base-Backbone interact. energy: -0.089 local terms energy: -38.498352 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -4.855 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -103.817310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.817310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838508 (E_RNA) where: Base-Base interactions energy: -71.759 where: short stacking energy: -29.522 Base-Backbone interact. energy: -0.754 local terms energy: -31.325611 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.568 flat angles C4'-P-C4' energy: -7.156 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -103.474393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.543542 (E_RNA) where: Base-Base interactions energy: -66.197 where: short stacking energy: -29.225 Base-Backbone interact. energy: -0.001 local terms energy: -37.345732 where: bonds (distance) C4'-P energy: -6.904 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -105.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119047 (E_RNA) where: Base-Base interactions energy: -66.251 where: short stacking energy: -25.234 Base-Backbone interact. energy: -1.999 local terms energy: -36.869326 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -7.843 flat angles C4'-P-C4' energy: -8.426 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -6.547 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -104.414963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.414963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.414963 (E_RNA) where: Base-Base interactions energy: -69.271 where: short stacking energy: -27.249 Base-Backbone interact. energy: -0.913 local terms energy: -34.230850 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -7.210 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -101.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.553668 (E_RNA) where: Base-Base interactions energy: -70.361 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.291 local terms energy: -30.901539 where: bonds (distance) C4'-P energy: -6.417 bonds (distance) P-C4' energy: -5.214 flat angles C4'-P-C4' energy: -7.551 flat angles P-C4'-P energy: -2.664 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (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: 13 Temperature: 1.200000 Total energy: -98.824425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.824425 (E_RNA) where: Base-Base interactions energy: -72.807 where: short stacking energy: -28.123 Base-Backbone interact. energy: -0.133 local terms energy: -25.884260 where: bonds (distance) C4'-P energy: -1.995 bonds (distance) P-C4' energy: -4.956 flat angles C4'-P-C4' energy: -8.813 flat angles P-C4'-P energy: -1.210 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -95.189621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.189621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.236297 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -27.323 Base-Backbone interact. energy: -0.437 local terms energy: -28.273428 where: bonds (distance) C4'-P energy: -1.738 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -6.329 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -6.716 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -96.362733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.362733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.701781 (E_RNA) where: Base-Base interactions energy: -62.070 where: short stacking energy: -28.679 Base-Backbone interact. energy: -0.725 local terms energy: -33.906508 where: bonds (distance) C4'-P energy: -7.795 bonds (distance) P-C4' energy: -7.714 flat angles C4'-P-C4' energy: -7.878 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -94.369230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.369230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.398201 (E_RNA) where: Base-Base interactions energy: -65.689 where: short stacking energy: -25.136 Base-Backbone interact. energy: -0.001 local terms energy: -28.709055 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -3.674 flat angles C4'-P-C4' energy: -7.034 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -106.891964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.891964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.891964 (E_RNA) where: Base-Base interactions energy: -68.293 where: short stacking energy: -28.411 Base-Backbone interact. energy: -0.049 local terms energy: -38.549354 where: bonds (distance) C4'-P energy: -6.487 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -105.364918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.364918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.379582 (E_RNA) where: Base-Base interactions energy: -72.429 where: short stacking energy: -30.320 Base-Backbone interact. energy: -0.058 local terms energy: -32.893218 where: bonds (distance) C4'-P energy: -7.439 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -1.245 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -103.478202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.510942 (E_RNA) where: Base-Base interactions energy: -68.757 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.191 local terms energy: -34.561998 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.576 flat angles P-C4'-P energy: -5.064 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -107.073453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.127297 (E_RNA) where: Base-Base interactions energy: -67.287 where: short stacking energy: -25.701 Base-Backbone interact. energy: -0.000 local terms energy: -39.840279 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -8.690 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: 2 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -103.738989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.738989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.738989 (E_RNA) where: Base-Base interactions energy: -68.813 where: short stacking energy: -28.435 Base-Backbone interact. energy: -1.147 local terms energy: -33.779012 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -6.668 flat angles C4'-P-C4' energy: -5.004 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -7.488 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: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -100.326839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.326839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.326839 (E_RNA) where: Base-Base interactions energy: -63.992 where: short stacking energy: -27.974 Base-Backbone interact. energy: -1.122 local terms energy: -35.213329 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -7.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -95.980525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.980525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.982140 (E_RNA) where: Base-Base interactions energy: -66.100 where: short stacking energy: -24.282 Base-Backbone interact. energy: -0.890 local terms energy: -28.992402 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -5.424 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -5.866 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -92.877293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.877293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.944913 (E_RNA) where: Base-Base interactions energy: -57.470 where: short stacking energy: -28.972 Base-Backbone interact. energy: -0.324 local terms energy: -35.150379 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.439 flat angles P-C4'-P energy: -2.693 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -92.472482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.472482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.472482 (E_RNA) where: Base-Base interactions energy: -58.915 where: short stacking energy: -20.880 Base-Backbone interact. energy: -0.016 local terms energy: -33.541732 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.179 flat angles P-C4'-P energy: -5.578 tors. eta vs tors. theta energy: -5.043 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -89.899154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.899154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.129531 (E_RNA) where: Base-Base interactions energy: -55.629 where: short stacking energy: -23.037 Base-Backbone interact. energy: -1.073 local terms energy: -33.427175 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -6.266 tors. eta vs tors. theta energy: -4.468 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: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -109.144651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.144651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.156971 (E_RNA) where: Base-Base interactions energy: -74.056 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.194 local terms energy: -34.906317 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -7.217 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: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -104.544745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.544745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.844027 (E_RNA) where: Base-Base interactions energy: -65.036 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.838 local terms energy: -38.969849 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.299 (S_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: 15 Temperature: 1.000000 Total energy: -105.283029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.283029 (E_RNA) where: Base-Base interactions energy: -73.296 where: short stacking energy: -31.013 Base-Backbone interact. energy: -1.080 local terms energy: -30.907160 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -5.889 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (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: 15 Temperature: 1.050000 Total energy: -104.466354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.466354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466354 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -27.768 Base-Backbone interact. energy: -0.000 local terms energy: -33.251953 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -5.674 flat angles P-C4'-P energy: -4.091 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -98.935145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.935145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167538 (E_RNA) where: Base-Base interactions energy: -62.722 where: short stacking energy: -26.368 Base-Backbone interact. energy: -1.559 local terms energy: -34.886362 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -7.582 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -8.702 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -99.599603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.599603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650126 (E_RNA) where: Base-Base interactions energy: -69.780 where: short stacking energy: -26.731 Base-Backbone interact. energy: 0.002 local terms energy: -29.871273 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -5.392 flat angles P-C4'-P energy: -4.208 tors. eta vs tors. theta energy: -4.439 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -97.359411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.359411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.448256 (E_RNA) where: Base-Base interactions energy: -63.070 where: short stacking energy: -24.630 Base-Backbone interact. energy: -0.633 local terms energy: -33.745245 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -5.754 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: 15 Temperature: 1.250000 Total energy: -87.783156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.783156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.799625 (E_RNA) where: Base-Base interactions energy: -58.068 where: short stacking energy: -21.747 Base-Backbone interact. energy: -0.553 local terms energy: -29.178618 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -8.236 flat angles P-C4'-P energy: -2.368 tors. eta vs tors. theta energy: -4.313 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -95.172969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.176221 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -24.848 Base-Backbone interact. energy: -0.005 local terms energy: -30.081399 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -6.194 flat angles C4'-P-C4' energy: -8.288 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -81.660977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.660977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.199337 (E_RNA) where: Base-Base interactions energy: -54.813 where: short stacking energy: -22.068 Base-Backbone interact. energy: -1.668 local terms energy: -26.718475 where: bonds (distance) C4'-P energy: -3.609 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -4.321 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 1.538 (S_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: 16 Temperature: 0.900000 Total energy: -107.735341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.735341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.778804 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -27.618 Base-Backbone interact. energy: -0.040 local terms energy: -38.735013 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -8.247 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -107.547707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.547707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554003 (E_RNA) where: Base-Base interactions energy: -71.839 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.264 local terms energy: -35.451198 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -6.858 flat angles C4'-P-C4' energy: -6.814 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -9.322 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -104.839410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.839410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.850652 (E_RNA) where: Base-Base interactions energy: -66.971 where: short stacking energy: -28.433 Base-Backbone interact. energy: -0.989 local terms energy: -36.889968 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -7.325 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -8.077 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: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -103.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052416 (E_RNA) where: Base-Base interactions energy: -67.901 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.002 local terms energy: -35.148598 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -4.879 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -7.026 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -102.740406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.740406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.740406 (E_RNA) where: Base-Base interactions energy: -67.955 where: short stacking energy: -28.266 Base-Backbone interact. energy: -0.509 local terms energy: -34.275865 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.389 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -100.496672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.496672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.496672 (E_RNA) where: Base-Base interactions energy: -65.062 where: short stacking energy: -24.722 Base-Backbone interact. energy: -1.447 local terms energy: -33.988060 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -99.985917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.985917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.985917 (E_RNA) where: Base-Base interactions energy: -66.196 where: short stacking energy: -28.934 Base-Backbone interact. energy: 0.309 local terms energy: -34.098437 where: bonds (distance) C4'-P energy: -7.237 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -7.136 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.000 (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: 16 Temperature: 1.250000 Total energy: -95.537732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.537732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.540183 (E_RNA) where: Base-Base interactions energy: -62.781 where: short stacking energy: -25.004 Base-Backbone interact. energy: -0.017 local terms energy: -32.741929 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -6.637 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -6.759 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: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -93.669780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.669780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.787570 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -26.300 Base-Backbone interact. energy: -1.641 local terms energy: -30.326643 where: bonds (distance) C4'-P energy: -6.059 bonds (distance) P-C4' energy: -6.488 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -5.814 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: 16 Temperature: 1.350000 Total energy: -84.026027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.026027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.166623 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -22.670 Base-Backbone interact. energy: -0.869 local terms energy: -28.268465 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -3.308 tors. eta vs tors. theta energy: -3.856 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -110.006470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.006470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.037186 (E_RNA) where: Base-Base interactions energy: -70.307 where: short stacking energy: -29.448 Base-Backbone interact. energy: -0.095 local terms energy: -39.634954 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -5.347 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -107.786785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.786785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.844266 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -26.440 Base-Backbone interact. energy: -0.751 local terms energy: -36.783853 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.965 flat angles P-C4'-P energy: -5.404 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -100.579362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.579362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.624564 (E_RNA) where: Base-Base interactions energy: -67.836 where: short stacking energy: -25.785 Base-Backbone interact. energy: -1.274 local terms energy: -31.514295 where: bonds (distance) C4'-P energy: -6.222 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -3.829 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -103.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.746979 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -24.421 Base-Backbone interact. energy: -2.017 local terms energy: -38.843550 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -7.527 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: 6 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -102.576989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.576989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.582831 (E_RNA) where: Base-Base interactions energy: -66.688 where: short stacking energy: -28.429 Base-Backbone interact. energy: -0.532 local terms energy: -35.362698 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -104.320794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.320794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.320794 (E_RNA) where: Base-Base interactions energy: -67.645 where: short stacking energy: -24.992 Base-Backbone interact. energy: -1.170 local terms energy: -35.505798 where: bonds (distance) C4'-P energy: -5.765 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -5.594 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.000 (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: 17 Temperature: 1.200000 Total energy: -96.547318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.547318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.557775 (E_RNA) where: Base-Base interactions energy: -69.766 where: short stacking energy: -29.005 Base-Backbone interact. energy: -0.322 local terms energy: -26.469526 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -1.529 flat angles C4'-P-C4' energy: -8.106 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -8.904 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -93.142138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.142138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.279318 (E_RNA) where: Base-Base interactions energy: -61.854 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.000 local terms energy: -31.424523 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -5.917 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -91.433235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.433235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.655813 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -23.777 Base-Backbone interact. energy: -0.351 local terms energy: -29.673524 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.092 flat angles P-C4'-P energy: -0.392 tors. eta vs tors. theta energy: -7.368 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: 10 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -88.844656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.844656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.851225 (E_RNA) where: Base-Base interactions energy: -63.242 where: short stacking energy: -22.516 Base-Backbone interact. energy: -0.040 local terms energy: -25.569297 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -7.805 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -0.205 tors. eta vs tors. theta energy: -5.671 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -107.467904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.474017 (E_RNA) where: Base-Base interactions energy: -70.409 where: short stacking energy: -30.959 Base-Backbone interact. energy: -0.381 local terms energy: -36.683807 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -4.218 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -109.182651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.182651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.258363 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -30.587 Base-Backbone interact. energy: 0.015 local terms energy: -36.534459 where: bonds (distance) C4'-P energy: -5.813 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -8.135 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: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -102.893774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.893774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.421174 (E_RNA) where: Base-Base interactions energy: -65.876 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.417 local terms energy: -37.127839 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.153 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.527 (S_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: 18 Temperature: 1.050000 Total energy: -101.576089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.576089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.576089 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -22.469 Base-Backbone interact. energy: -0.504 local terms energy: -33.834124 where: bonds (distance) C4'-P energy: -3.519 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -4.275 tors. eta vs tors. theta energy: -8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -101.322690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.322690 (E_RNA) where: Base-Base interactions energy: -65.068 where: short stacking energy: -27.943 Base-Backbone interact. energy: -0.838 local terms energy: -35.415718 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.221 flat angles P-C4'-P energy: -4.714 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.150000 Total energy: -97.279594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.279594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.434562 (E_RNA) where: Base-Base interactions energy: -63.006 where: short stacking energy: -25.204 Base-Backbone interact. energy: -1.841 local terms energy: -32.587530 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -4.634 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -6.097 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: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -95.830857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.935237 (E_RNA) where: Base-Base interactions energy: -61.902 where: short stacking energy: -22.199 Base-Backbone interact. energy: -0.742 local terms energy: -33.291114 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -7.457 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -97.899317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.899317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.899317 (E_RNA) where: Base-Base interactions energy: -69.158 where: short stacking energy: -26.169 Base-Backbone interact. energy: -0.370 local terms energy: -28.370897 where: bonds (distance) C4'-P energy: -0.684 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.739 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: -5.885 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: 9, replica: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -96.618786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.618786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.792683 (E_RNA) where: Base-Base interactions energy: -61.481 where: short stacking energy: -23.534 Base-Backbone interact. energy: -0.412 local terms energy: -34.899052 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.308 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -7.286 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -56.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.918725 (E_RNA) where: Base-Base interactions energy: -35.477 where: short stacking energy: -12.295 Base-Backbone interact. energy: -0.020 local terms energy: -21.421736 where: bonds (distance) C4'-P energy: -2.927 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.942 flat angles P-C4'-P energy: -2.891 tors. eta vs tors. theta energy: 0.470 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -103.804988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.804988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.847782 (E_RNA) where: Base-Base interactions energy: -71.620 where: short stacking energy: -30.036 Base-Backbone interact. energy: -0.001 local terms energy: -32.226141 where: bonds (distance) C4'-P energy: -7.505 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.574 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -104.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.273809 (E_RNA) where: Base-Base interactions energy: -70.259 where: short stacking energy: -29.443 Base-Backbone interact. energy: -0.509 local terms energy: -33.505393 where: bonds (distance) C4'-P energy: -6.262 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -102.587594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.587594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.733838 (E_RNA) where: Base-Base interactions energy: -69.490 where: short stacking energy: -30.748 Base-Backbone interact. energy: -0.062 local terms energy: -33.181230 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -5.565 flat angles C4'-P-C4' energy: -5.840 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -9.129 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: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -104.785009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.785009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.794081 (E_RNA) where: Base-Base interactions energy: -65.622 where: short stacking energy: -25.738 Base-Backbone interact. energy: -1.155 local terms energy: -38.017525 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -7.376 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: 19 Temperature: 1.100000 Total energy: -102.846033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.846033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.846033 (E_RNA) where: Base-Base interactions energy: -69.318 where: short stacking energy: -31.001 Base-Backbone interact. energy: -0.002 local terms energy: -33.525357 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.337 flat angles C4'-P-C4' energy: -6.079 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -6.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -100.391076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.391076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.393429 (E_RNA) where: Base-Base interactions energy: -61.778 where: short stacking energy: -24.255 Base-Backbone interact. energy: -0.309 local terms energy: -38.306532 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -6.834 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: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -92.962524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.962524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.962524 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -19.742 Base-Backbone interact. energy: -0.853 local terms energy: -29.706609 where: bonds (distance) C4'-P energy: -6.470 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -6.924 flat angles P-C4'-P energy: -2.623 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -93.168885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.168885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.196619 (E_RNA) where: Base-Base interactions energy: -69.737 where: short stacking energy: -28.219 Base-Backbone interact. energy: -0.010 local terms energy: -23.449228 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -4.994 flat angles C4'-P-C4' energy: -2.618 flat angles P-C4'-P energy: -3.870 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -95.400541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.400541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.442887 (E_RNA) where: Base-Base interactions energy: -63.575 where: short stacking energy: -22.247 Base-Backbone interact. energy: -0.272 local terms energy: -31.595778 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -5.565 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.209 tors. eta vs tors. theta energy: -6.376 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: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -98.690407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.690407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.779662 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -24.245 Base-Backbone interact. energy: -0.959 local terms energy: -33.304027 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.668 flat angles P-C4'-P energy: -4.278 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -107.963215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.963215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.963215 (E_RNA) where: Base-Base interactions energy: -73.571 where: short stacking energy: -31.697 Base-Backbone interact. energy: -0.264 local terms energy: -34.128471 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.244 flat angles C4'-P-C4' energy: -6.158 flat angles P-C4'-P energy: -1.905 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -103.474283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.474283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.474283 (E_RNA) where: Base-Base interactions energy: -66.258 where: short stacking energy: -26.918 Base-Backbone interact. energy: -0.267 local terms energy: -36.949295 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -7.497 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.000000 Total energy: -104.869506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.869506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.869506 (E_RNA) where: Base-Base interactions energy: -65.223 where: short stacking energy: -26.540 Base-Backbone interact. energy: -1.375 local terms energy: -38.270797 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -7.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -104.535360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.535360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.535360 (E_RNA) where: Base-Base interactions energy: -72.525 where: short stacking energy: -31.178 Base-Backbone interact. energy: -0.233 local terms energy: -31.777945 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -7.066 flat angles P-C4'-P energy: 0.397 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.100000 Total energy: -99.667824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.667824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.685671 (E_RNA) where: Base-Base interactions energy: -63.922 where: short stacking energy: -29.165 Base-Backbone interact. energy: -2.354 local terms energy: -33.409685 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -6.874 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -6.780 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: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -101.605622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.605622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.612338 (E_RNA) where: Base-Base interactions energy: -64.830 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.070 local terms energy: -36.712875 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.741 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -99.472621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.472621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.502247 (E_RNA) where: Base-Base interactions energy: -66.982 where: short stacking energy: -28.230 Base-Backbone interact. energy: -0.031 local terms energy: -32.489756 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -6.682 flat angles C4'-P-C4' energy: -7.736 flat angles P-C4'-P energy: -4.286 tors. eta vs tors. theta energy: -7.406 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -94.116611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.116611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.420167 (E_RNA) where: Base-Base interactions energy: -60.777 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.092 local terms energy: -33.550781 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.064 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -6.517 Dist. restrs. and SS energy: 0.304 (S_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: 20 Temperature: 1.300000 Total energy: -98.159804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.159804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.193130 (E_RNA) where: Base-Base interactions energy: -69.800 where: short stacking energy: -27.687 Base-Backbone interact. energy: -0.005 local terms energy: -28.388092 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -5.765 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -7.426 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: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -87.006223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.006223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.261117 (E_RNA) where: Base-Base interactions energy: -58.084 where: short stacking energy: -19.810 Base-Backbone interact. energy: -0.204 local terms energy: -28.973269 where: bonds (distance) C4'-P energy: -4.889 bonds (distance) P-C4' energy: -7.811 flat angles C4'-P-C4' energy: -7.388 flat angles P-C4'-P energy: -4.600 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -111.620445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.620445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.620445 (E_RNA) where: Base-Base interactions energy: -76.403 where: short stacking energy: -31.603 Base-Backbone interact. energy: -0.911 local terms energy: -34.306793 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -6.472 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -5.941 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: 2, replica: 8 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -104.138449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.138449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.187872 (E_RNA) where: Base-Base interactions energy: -71.662 where: short stacking energy: -26.732 Base-Backbone interact. energy: -0.012 local terms energy: -32.513508 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.576 flat angles C4'-P-C4' energy: -5.422 flat angles P-C4'-P energy: -5.643 tors. eta vs tors. theta energy: -6.903 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -105.523119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.523119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.523119 (E_RNA) where: Base-Base interactions energy: -68.434 where: short stacking energy: -26.022 Base-Backbone interact. energy: -0.598 local terms energy: -36.491419 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -6.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -102.369835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.369835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.433787 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -25.934 Base-Backbone interact. energy: -0.219 local terms energy: -33.650767 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -6.133 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -104.052911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.052911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.101261 (E_RNA) where: Base-Base interactions energy: -70.068 where: short stacking energy: -30.309 Base-Backbone interact. energy: -0.008 local terms energy: -34.025687 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.236 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -7.146 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: 21 Temperature: 1.150000 Total energy: -103.465504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497484 (E_RNA) where: Base-Base interactions energy: -68.821 where: short stacking energy: -28.232 Base-Backbone interact. energy: -0.066 local terms energy: -34.610081 where: bonds (distance) C4'-P energy: -6.380 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.251 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -99.679485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.679485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.688547 (E_RNA) where: Base-Base interactions energy: -65.043 where: short stacking energy: -27.242 Base-Backbone interact. energy: -0.021 local terms energy: -34.624755 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -6.235 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -4.926 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -99.571168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.571168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.655117 (E_RNA) where: Base-Base interactions energy: -65.456 where: short stacking energy: -27.281 Base-Backbone interact. energy: -0.630 local terms energy: -33.568757 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -7.513 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -94.075090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.075090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.273310 (E_RNA) where: Base-Base interactions energy: -63.135 where: short stacking energy: -22.244 Base-Backbone interact. energy: -0.310 local terms energy: -30.828810 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -4.423 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -6.981 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: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -94.679712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.679712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.679712 (E_RNA) where: Base-Base interactions energy: -66.130 where: short stacking energy: -25.906 Base-Backbone interact. energy: -0.204 local terms energy: -28.346079 where: bonds (distance) C4'-P energy: -4.842 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -4.393 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -107.935313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.983891 (E_RNA) where: Base-Base interactions energy: -71.208 where: short stacking energy: -28.839 Base-Backbone interact. energy: -1.526 local terms energy: -35.249914 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.026 flat angles P-C4'-P energy: -6.270 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -105.904354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.904354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.920950 (E_RNA) where: Base-Base interactions energy: -69.136 where: short stacking energy: -28.177 Base-Backbone interact. energy: -0.201 local terms energy: -36.583484 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -5.582 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -10.239 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: 22 Temperature: 1.000000 Total energy: -105.179413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.179413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.193506 (E_RNA) where: Base-Base interactions energy: -72.062 where: short stacking energy: -29.399 Base-Backbone interact. energy: -0.111 local terms energy: -33.019894 where: bonds (distance) C4'-P energy: -5.858 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.217 flat angles P-C4'-P energy: -4.515 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -102.650823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.650823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.699916 (E_RNA) where: Base-Base interactions energy: -67.169 where: short stacking energy: -28.256 Base-Backbone interact. energy: -0.637 local terms energy: -34.894067 where: bonds (distance) C4'-P energy: -6.271 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -7.265 flat angles P-C4'-P energy: -5.207 tors. eta vs tors. theta energy: -7.526 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: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -98.516208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.516208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.601181 (E_RNA) where: Base-Base interactions energy: -71.664 where: short stacking energy: -29.446 Base-Backbone interact. energy: -0.008 local terms energy: -26.928820 where: bonds (distance) C4'-P energy: -5.622 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -0.537 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -103.952671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.952671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.952671 (E_RNA) where: Base-Base interactions energy: -70.706 where: short stacking energy: -27.563 Base-Backbone interact. energy: -0.001 local terms energy: -33.245228 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -4.384 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -8.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -102.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.233134 (E_RNA) where: Base-Base interactions energy: -68.689 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.787 local terms energy: -32.757928 where: bonds (distance) C4'-P energy: -4.215 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -9.617 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: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -94.932950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.932950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.972265 (E_RNA) where: Base-Base interactions energy: -64.441 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.002 local terms energy: -30.529276 where: bonds (distance) C4'-P energy: -4.739 bonds (distance) P-C4' energy: -7.392 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -4.419 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: 22 Temperature: 1.300000 Total energy: -95.459041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.459041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.462791 (E_RNA) where: Base-Base interactions energy: -65.320 where: short stacking energy: -31.834 Base-Backbone interact. energy: -0.002 local terms energy: -30.140920 where: bonds (distance) C4'-P energy: -5.227 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -5.237 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -7.852 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -93.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.531619 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.007 local terms energy: -28.696964 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -3.290 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -7.463 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: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -110.448991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.448991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.471039 (E_RNA) where: Base-Base interactions energy: -70.977 where: short stacking energy: -29.982 Base-Backbone interact. energy: -1.665 local terms energy: -37.829655 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -4.997 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -102.981111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.981111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989351 (E_RNA) where: Base-Base interactions energy: -67.879 where: short stacking energy: -27.098 Base-Backbone interact. energy: -0.631 local terms energy: -34.479789 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -8.445 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -104.262815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.262815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267067 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -28.652 Base-Backbone interact. energy: -0.774 local terms energy: -33.320233 where: bonds (distance) C4'-P energy: -7.223 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -6.451 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -99.675578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.701341 (E_RNA) where: Base-Base interactions energy: -66.054 where: short stacking energy: -24.950 Base-Backbone interact. energy: -0.561 local terms energy: -33.086642 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -5.495 tors. eta vs tors. theta energy: -4.882 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -102.323081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.323081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.323081 (E_RNA) where: Base-Base interactions energy: -71.303 where: short stacking energy: -30.691 Base-Backbone interact. energy: -0.392 local terms energy: -30.628544 where: bonds (distance) C4'-P energy: -5.498 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -7.669 flat angles P-C4'-P energy: -3.171 tors. eta vs tors. theta energy: -6.540 Dist. restrs. and SS energy: 0.000 (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: 23 Temperature: 1.150000 Total energy: -102.346744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.346744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.531200 (E_RNA) where: Base-Base interactions energy: -69.495 where: short stacking energy: -31.136 Base-Backbone interact. energy: -0.344 local terms energy: -32.692829 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -5.469 flat angles C4'-P-C4' energy: -7.586 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -8.507 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -97.406976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.406976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.479633 (E_RNA) where: Base-Base interactions energy: -63.225 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.287 local terms energy: -33.967761 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.349 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -94.829014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.829014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840873 (E_RNA) where: Base-Base interactions energy: -62.718 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.282 local terms energy: -31.840625 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -3.753 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -99.658423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.658423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700355 (E_RNA) where: Base-Base interactions energy: -65.289 where: short stacking energy: -27.082 Base-Backbone interact. energy: -1.180 local terms energy: -33.231241 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -6.815 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -5.637 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: 23 Temperature: 1.350000 Total energy: -86.705724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.744753 (E_RNA) where: Base-Base interactions energy: -58.193 where: short stacking energy: -19.901 Base-Backbone interact. energy: 0.156 local terms energy: -28.707673 where: bonds (distance) C4'-P energy: -5.282 bonds (distance) P-C4' energy: -7.355 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -3.519 tors. eta vs tors. theta energy: -5.336 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -111.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.919330 (E_RNA) where: Base-Base interactions energy: -74.694 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.523 local terms energy: -36.701953 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.530 flat angles C4'-P-C4' energy: -6.385 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -107.508549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.523741 (E_RNA) where: Base-Base interactions energy: -71.907 where: short stacking energy: -29.515 Base-Backbone interact. energy: -0.005 local terms energy: -35.612043 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -4.283 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -105.051129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.051129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070143 (E_RNA) where: Base-Base interactions energy: -69.958 where: short stacking energy: -28.631 Base-Backbone interact. energy: -0.000 local terms energy: -35.111870 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -7.573 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -5.603 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -108.496902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.496902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.537020 (E_RNA) where: Base-Base interactions energy: -70.382 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.448 local terms energy: -37.707310 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -3.127 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -104.309126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.309126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.309126 (E_RNA) where: Base-Base interactions energy: -68.688 where: short stacking energy: -27.789 Base-Backbone interact. energy: -0.700 local terms energy: -34.921533 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -8.280 flat angles P-C4'-P energy: -4.693 tors. eta vs tors. theta energy: -7.882 Dist. restrs. and SS energy: 0.000 (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: 24 Temperature: 1.150000 Total energy: -99.419905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.419905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.430857 (E_RNA) where: Base-Base interactions energy: -62.015 where: short stacking energy: -24.487 Base-Backbone interact. energy: -0.025 local terms energy: -37.390834 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -5.879 tors. eta vs tors. theta energy: -7.670 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: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -100.442196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.442196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.538708 (E_RNA) where: Base-Base interactions energy: -64.680 where: short stacking energy: -27.013 Base-Backbone interact. energy: -0.261 local terms energy: -35.598032 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -8.145 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: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -94.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.676217 (E_RNA) where: Base-Base interactions energy: -63.252 where: short stacking energy: -24.226 Base-Backbone interact. energy: -0.519 local terms energy: -30.904563 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -5.629 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.000 tors. eta vs tors. theta energy: -7.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -87.690996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.690996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.787123 (E_RNA) where: Base-Base interactions energy: -60.913 where: short stacking energy: -24.276 Base-Backbone interact. energy: -0.585 local terms energy: -26.288874 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.159 flat angles P-C4'-P energy: -2.271 tors. eta vs tors. theta energy: -1.600 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -92.218578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.410193 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.045 local terms energy: -31.966789 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.078 flat angles P-C4'-P energy: -0.704 tors. eta vs tors. theta energy: -7.745 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -111.795768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.795768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.842744 (E_RNA) where: Base-Base interactions energy: -72.713 where: short stacking energy: -28.769 Base-Backbone interact. energy: -1.684 local terms energy: -37.445634 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -5.167 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -8.090 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: 25 Temperature: 0.950000 Total energy: -99.904747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.904747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.904747 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -21.770 Base-Backbone interact. energy: -0.925 local terms energy: -36.586238 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -104.658029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.658029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.728238 (E_RNA) where: Base-Base interactions energy: -67.342 where: short stacking energy: -24.904 Base-Backbone interact. energy: -1.666 local terms energy: -35.719906 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -7.203 flat angles C4'-P-C4' energy: -7.208 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -6.290 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: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -102.710522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.710522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.725587 (E_RNA) where: Base-Base interactions energy: -68.126 where: short stacking energy: -30.503 Base-Backbone interact. energy: -1.592 local terms energy: -33.007418 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -3.455 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -8.169 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -98.912191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.912191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.921484 (E_RNA) where: Base-Base interactions energy: -68.566 where: short stacking energy: -23.967 Base-Backbone interact. energy: -0.000 local terms energy: -30.355455 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.875 flat angles P-C4'-P energy: -3.096 tors. eta vs tors. theta energy: -5.793 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: 25 Temperature: 1.150000 Total energy: -100.666205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.666205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814299 (E_RNA) where: Base-Base interactions energy: -63.279 where: short stacking energy: -22.856 Base-Backbone interact. energy: -1.212 local terms energy: -36.324138 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.423 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -5.795 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: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -100.179940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.179940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228306 (E_RNA) where: Base-Base interactions energy: -64.828 where: short stacking energy: -23.829 Base-Backbone interact. energy: -0.545 local terms energy: -34.855427 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -6.429 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -7.386 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -94.848274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.848274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.078127 (E_RNA) where: Base-Base interactions energy: -62.223 where: short stacking energy: -20.375 Base-Backbone interact. energy: 0.282 local terms energy: -33.137009 where: bonds (distance) C4'-P energy: -8.396 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -3.381 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -7.832 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: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -95.163542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.163542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.327419 (E_RNA) where: Base-Base interactions energy: -60.984 where: short stacking energy: -25.215 Base-Backbone interact. energy: -0.000 local terms energy: -34.343826 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.974 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -6.165 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: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -90.442301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.442301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.686839 (E_RNA) where: Base-Base interactions energy: -62.287 where: short stacking energy: -24.161 Base-Backbone interact. energy: -0.000 local terms energy: -28.399815 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -6.153 flat angles C4'-P-C4' energy: -5.690 flat angles P-C4'-P energy: -3.025 tors. eta vs tors. theta energy: -6.007 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: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -109.267363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.267363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.267363 (E_RNA) where: Base-Base interactions energy: -70.265 where: short stacking energy: -29.875 Base-Backbone interact. energy: -0.131 local terms energy: -38.871806 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -109.688929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.688929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.833707 (E_RNA) where: Base-Base interactions energy: -68.000 where: short stacking energy: -29.958 Base-Backbone interact. energy: -0.167 local terms energy: -41.667061 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -9.872 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: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -106.397620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.397620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.423375 (E_RNA) where: Base-Base interactions energy: -68.202 where: short stacking energy: -24.914 Base-Backbone interact. energy: -0.000 local terms energy: -38.220852 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.811 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -6.186 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: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -107.054559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.054559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.064482 (E_RNA) where: Base-Base interactions energy: -69.757 where: short stacking energy: -31.610 Base-Backbone interact. energy: -0.119 local terms energy: -37.189100 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -5.885 tors. eta vs tors. theta energy: -7.664 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: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -104.261237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.261237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.261237 (E_RNA) where: Base-Base interactions energy: -68.107 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.773 local terms energy: -35.381364 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -102.590027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.661918 (E_RNA) where: Base-Base interactions energy: -69.233 where: short stacking energy: -27.024 Base-Backbone interact. energy: -0.122 local terms energy: -33.307791 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -99.116601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.116601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.118655 (E_RNA) where: Base-Base interactions energy: -67.537 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.911 local terms energy: -30.670627 where: bonds (distance) C4'-P energy: -6.176 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -6.039 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: 26 Temperature: 1.250000 Total energy: -87.207303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.207303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.282736 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -19.982 Base-Backbone interact. energy: -2.199 local terms energy: -31.033369 where: bonds (distance) C4'-P energy: -4.876 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -95.914452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.914452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.100645 (E_RNA) where: Base-Base interactions energy: -60.593 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.025 local terms energy: -35.482295 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -8.070 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: 10, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -93.729314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.729314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.922661 (E_RNA) where: Base-Base interactions energy: -61.874 where: short stacking energy: -28.146 Base-Backbone interact. energy: -0.321 local terms energy: -31.728122 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -6.891 flat angles C4'-P-C4' energy: -5.992 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.414 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -111.302741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.302741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.302741 (E_RNA) where: Base-Base interactions energy: -71.184 where: short stacking energy: -29.080 Base-Backbone interact. energy: -0.031 local terms energy: -40.088290 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -3.564 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -106.409821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.409821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.409821 (E_RNA) where: Base-Base interactions energy: -71.614 where: short stacking energy: -31.352 Base-Backbone interact. energy: -1.367 local terms energy: -33.429255 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.340 flat angles P-C4'-P energy: -4.163 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -103.948411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.948411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.956353 (E_RNA) where: Base-Base interactions energy: -66.571 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.497 local terms energy: -36.888024 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -5.952 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -7.790 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: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -101.561246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561246 (E_RNA) where: Base-Base interactions energy: -70.665 where: short stacking energy: -32.045 Base-Backbone interact. energy: -0.000 local terms energy: -30.896574 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -3.757 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -106.171281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.171281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.179368 (E_RNA) where: Base-Base interactions energy: -69.852 where: short stacking energy: -29.261 Base-Backbone interact. energy: -1.177 local terms energy: -35.151138 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -104.289896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.289896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.295856 (E_RNA) where: Base-Base interactions energy: -70.978 where: short stacking energy: -28.048 Base-Backbone interact. energy: -0.606 local terms energy: -32.711651 where: bonds (distance) C4'-P energy: -5.423 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -100.553590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.553590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.568177 (E_RNA) where: Base-Base interactions energy: -69.591 where: short stacking energy: -28.948 Base-Backbone interact. energy: -1.547 local terms energy: -29.430251 where: bonds (distance) C4'-P energy: -3.895 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.375 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -7.629 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -96.883375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.883375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.883375 (E_RNA) where: Base-Base interactions energy: -61.401 where: short stacking energy: -27.403 Base-Backbone interact. energy: -1.337 local terms energy: -34.144788 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -6.330 flat angles C4'-P-C4' energy: -5.475 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -96.305787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.305787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.333759 (E_RNA) where: Base-Base interactions energy: -67.369 where: short stacking energy: -28.427 Base-Backbone interact. energy: -0.594 local terms energy: -28.370908 where: bonds (distance) C4'-P energy: -6.583 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -4.514 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -81.671694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.671694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.712564 (E_RNA) where: Base-Base interactions energy: -53.968 where: short stacking energy: -13.224 Base-Backbone interact. energy: -0.060 local terms energy: -27.683653 where: bonds (distance) C4'-P energy: -6.679 bonds (distance) P-C4' energy: -5.333 flat angles C4'-P-C4' energy: -6.911 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -3.398 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -107.250679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.250679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.286703 (E_RNA) where: Base-Base interactions energy: -72.071 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.060 local terms energy: -35.155119 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -7.830 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: 28 Temperature: 0.950000 Total energy: -105.623835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.623835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.698848 (E_RNA) where: Base-Base interactions energy: -66.676 where: short stacking energy: -24.855 Base-Backbone interact. energy: -0.037 local terms energy: -38.985280 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.575 tors. eta vs tors. theta energy: -9.208 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: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -105.735864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.735864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.735864 (E_RNA) where: Base-Base interactions energy: -67.808 where: short stacking energy: -25.276 Base-Backbone interact. energy: -0.000 local terms energy: -37.927498 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -9.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -102.017764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.017764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.126127 (E_RNA) where: Base-Base interactions energy: -65.282 where: short stacking energy: -25.686 Base-Backbone interact. energy: -0.030 local terms energy: -36.814103 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -8.939 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: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -104.169873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.169873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.169873 (E_RNA) where: Base-Base interactions energy: -69.588 where: short stacking energy: -30.996 Base-Backbone interact. energy: -0.003 local terms energy: -34.579370 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.144 flat angles P-C4'-P energy: -2.204 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -95.928989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.928989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.934846 (E_RNA) where: Base-Base interactions energy: -61.081 where: short stacking energy: -21.096 Base-Backbone interact. energy: -0.001 local terms energy: -34.853035 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.769 flat angles P-C4'-P energy: -5.847 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -97.609116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.609116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.609116 (E_RNA) where: Base-Base interactions energy: -67.811 where: short stacking energy: -25.787 Base-Backbone interact. energy: -1.722 local terms energy: -28.076714 where: bonds (distance) C4'-P energy: -5.647 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -96.642940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.642940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.741391 (E_RNA) where: Base-Base interactions energy: -63.820 where: short stacking energy: -24.371 Base-Backbone interact. energy: -0.000 local terms energy: -32.921654 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -6.196 flat angles C4'-P-C4' energy: -5.767 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.248 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -92.592461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.592461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.619234 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -21.513 Base-Backbone interact. energy: -0.695 local terms energy: -31.399722 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -5.569 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -88.687556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.687556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.754751 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -22.205 Base-Backbone interact. energy: -0.001 local terms energy: -33.608682 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.517 flat angles C4'-P-C4' energy: -5.852 flat angles P-C4'-P energy: -4.494 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -108.655835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.655835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.671833 (E_RNA) where: Base-Base interactions energy: -74.758 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.757 local terms energy: -33.156797 where: bonds (distance) C4'-P energy: -6.078 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.418 flat angles P-C4'-P energy: -3.199 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -105.724117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.724117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.726305 (E_RNA) where: Base-Base interactions energy: -71.080 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.473 local terms energy: -34.173525 where: bonds (distance) C4'-P energy: -4.550 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -7.800 flat angles P-C4'-P energy: -4.717 tors. eta vs tors. theta energy: -8.910 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: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -107.663646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.663646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.765654 (E_RNA) where: Base-Base interactions energy: -70.840 where: short stacking energy: -26.492 Base-Backbone interact. energy: -0.719 local terms energy: -36.206538 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -5.687 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -8.324 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: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -95.103089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.103089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.142758 (E_RNA) where: Base-Base interactions energy: -62.182 where: short stacking energy: -29.058 Base-Backbone interact. energy: -0.454 local terms energy: -32.507399 where: bonds (distance) C4'-P energy: -5.212 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -6.683 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -101.384855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.384855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.418079 (E_RNA) where: Base-Base interactions energy: -67.902 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.194 local terms energy: -33.322150 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -8.262 flat angles C4'-P-C4' energy: -6.562 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -97.498916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.498916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.533871 (E_RNA) where: Base-Base interactions energy: -62.328 where: short stacking energy: -22.401 Base-Backbone interact. energy: 1.461 local terms energy: -36.666970 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -5.381 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -98.945179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.945179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.301015 (E_RNA) where: Base-Base interactions energy: -62.537 where: short stacking energy: -23.760 Base-Backbone interact. energy: -0.950 local terms energy: -35.814140 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.123 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -95.008756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.008756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095722 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -21.160 Base-Backbone interact. energy: -0.032 local terms energy: -32.606810 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -8.464 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -91.713938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.713938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.129858 (E_RNA) where: Base-Base interactions energy: -59.145 where: short stacking energy: -25.186 Base-Backbone interact. energy: -0.001 local terms energy: -32.983777 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.244 flat angles P-C4'-P energy: -4.525 tors. eta vs tors. theta energy: -6.653 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -90.607660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.607660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.682717 (E_RNA) where: Base-Base interactions energy: -56.551 where: short stacking energy: -23.016 Base-Backbone interact. energy: -0.007 local terms energy: -34.125013 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.506 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -5.703 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -103.790908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.790908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838885 (E_RNA) where: Base-Base interactions energy: -67.612 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.041 local terms energy: -36.186297 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -6.835 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -7.462 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -103.565846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.628828 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -29.729 Base-Backbone interact. energy: -0.628 local terms energy: -30.955070 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.635 flat angles C4'-P-C4' energy: -4.544 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -105.676639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.676639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.686442 (E_RNA) where: Base-Base interactions energy: -71.350 where: short stacking energy: -30.107 Base-Backbone interact. energy: -1.046 local terms energy: -33.290730 where: bonds (distance) C4'-P energy: -7.977 bonds (distance) P-C4' energy: -6.413 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -8.130 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: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -99.438291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.438291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.438291 (E_RNA) where: Base-Base interactions energy: -65.083 where: short stacking energy: -28.864 Base-Backbone interact. energy: -0.001 local terms energy: -34.354098 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.585 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -102.310027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.310027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.310027 (E_RNA) where: Base-Base interactions energy: -72.014 where: short stacking energy: -31.209 Base-Backbone interact. energy: 2.334 local terms energy: -32.629878 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -7.550 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -4.574 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.150000 Total energy: -100.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.616885 (E_RNA) where: Base-Base interactions energy: -64.733 where: short stacking energy: -25.465 Base-Backbone interact. energy: -0.957 local terms energy: -34.926460 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -4.888 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -94.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.943905 (E_RNA) where: Base-Base interactions energy: -63.597 where: short stacking energy: -29.605 Base-Backbone interact. energy: 0.656 local terms energy: -32.002851 where: bonds (distance) C4'-P energy: -5.749 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.969 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -6.455 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: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -89.571457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.571457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.573424 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -23.457 Base-Backbone interact. energy: -0.012 local terms energy: -29.568780 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -7.846 flat angles C4'-P-C4' energy: -5.871 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -5.228 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: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -96.413860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.413860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.437365 (E_RNA) where: Base-Base interactions energy: -66.456 where: short stacking energy: -27.928 Base-Backbone interact. energy: -0.043 local terms energy: -29.938135 where: bonds (distance) C4'-P energy: -5.854 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -89.983548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.983548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.016712 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -30.065 Base-Backbone interact. energy: -0.004 local terms energy: -25.526259 where: bonds (distance) C4'-P energy: -6.173 bonds (distance) P-C4' energy: -2.318 flat angles C4'-P-C4' energy: -6.523 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -105.617539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672994 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -25.348 Base-Backbone interact. energy: -0.754 local terms energy: -34.801835 where: bonds (distance) C4'-P energy: -5.369 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -7.941 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -108.549359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.574666 (E_RNA) where: Base-Base interactions energy: -70.728 where: short stacking energy: -29.393 Base-Backbone interact. energy: -0.837 local terms energy: -37.009885 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -8.488 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -108.288826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.288826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.288826 (E_RNA) where: Base-Base interactions energy: -71.247 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.978 local terms energy: -36.063709 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.007 flat angles C4'-P-C4' energy: -6.782 flat angles P-C4'-P energy: -6.438 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: 4, replica: 9 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -98.379794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.379794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.388790 (E_RNA) where: Base-Base interactions energy: -69.141 where: short stacking energy: -29.208 Base-Backbone interact. energy: -1.167 local terms energy: -28.081219 where: bonds (distance) C4'-P energy: -4.694 bonds (distance) P-C4' energy: -6.926 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -5.554 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: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -99.493146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.493146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.531162 (E_RNA) where: Base-Base interactions energy: -65.013 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.428 local terms energy: -34.089615 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.963 flat angles C4'-P-C4' energy: -6.628 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -6.655 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: 31 Temperature: 1.150000 Total energy: -99.557327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.557327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693225 (E_RNA) where: Base-Base interactions energy: -64.436 where: short stacking energy: -26.329 Base-Backbone interact. energy: -1.267 local terms energy: -33.990899 where: bonds (distance) C4'-P energy: -6.122 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -2.932 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -98.138254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.383373 (E_RNA) where: Base-Base interactions energy: -62.516 where: short stacking energy: -23.118 Base-Backbone interact. energy: -0.000 local terms energy: -35.866423 where: bonds (distance) C4'-P energy: -7.832 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -7.016 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: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -82.979820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.979820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.151004 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -26.643 Base-Backbone interact. energy: -0.075 local terms energy: -24.147410 where: bonds (distance) C4'-P energy: -3.725 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -4.444 flat angles P-C4'-P energy: -2.523 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -89.847455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.847455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.033433 (E_RNA) where: Base-Base interactions energy: -57.493 where: short stacking energy: -21.340 Base-Backbone interact. energy: -0.539 local terms energy: -32.001329 where: bonds (distance) C4'-P energy: -2.641 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -6.574 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -95.295034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.295034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.309064 (E_RNA) where: Base-Base interactions energy: -65.804 where: short stacking energy: -27.710 Base-Backbone interact. energy: -0.002 local terms energy: -29.503648 where: bonds (distance) C4'-P energy: -5.059 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.503 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -6.583 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: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -108.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.690026 (E_RNA) where: Base-Base interactions energy: -71.652 where: short stacking energy: -30.314 Base-Backbone interact. energy: -0.902 local terms energy: -36.136097 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.317 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -105.996630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.996630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.005719 (E_RNA) where: Base-Base interactions energy: -70.008 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.001 local terms energy: -35.996675 where: bonds (distance) C4'-P energy: -6.002 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -106.656093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.656093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.700831 (E_RNA) where: Base-Base interactions energy: -68.097 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.371 local terms energy: -38.232655 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -8.400 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -8.803 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -105.614888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.614888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.646953 (E_RNA) where: Base-Base interactions energy: -71.254 where: short stacking energy: -28.956 Base-Backbone interact. energy: 0.159 local terms energy: -34.551889 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -4.850 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -6.195 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: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -96.294954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.294954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.352368 (E_RNA) where: Base-Base interactions energy: -65.588 where: short stacking energy: -20.862 Base-Backbone interact. energy: -0.261 local terms energy: -30.502833 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -8.304 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -4.041 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: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -101.951297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.951297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066752 (E_RNA) where: Base-Base interactions energy: -69.736 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.213 local terms energy: -32.118078 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -6.830 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -8.398 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -98.061575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.061575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.061575 (E_RNA) where: Base-Base interactions energy: -63.782 where: short stacking energy: -26.229 Base-Backbone interact. energy: -0.516 local terms energy: -33.763743 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.467 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -93.932355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.932355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.034774 (E_RNA) where: Base-Base interactions energy: -64.507 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.084 local terms energy: -29.443739 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -0.093 tors. eta vs tors. theta energy: -6.618 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: 32 Temperature: 1.300000 Total energy: -95.285149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.285149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.285149 (E_RNA) where: Base-Base interactions energy: -65.207 where: short stacking energy: -25.625 Base-Backbone interact. energy: -0.013 local terms energy: -30.065216 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -5.350 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: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -93.313798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.313798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.345343 (E_RNA) where: Base-Base interactions energy: -69.437 where: short stacking energy: -30.390 Base-Backbone interact. energy: -0.309 local terms energy: -23.599650 where: bonds (distance) C4'-P energy: -3.004 bonds (distance) P-C4' energy: -6.498 flat angles C4'-P-C4' energy: -5.384 flat angles P-C4'-P energy: -2.584 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -110.798803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.798803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.817913 (E_RNA) where: Base-Base interactions energy: -73.220 where: short stacking energy: -30.777 Base-Backbone interact. energy: -0.613 local terms energy: -36.984455 where: bonds (distance) C4'-P energy: -6.533 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.232 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -109.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.100181 (E_RNA) where: Base-Base interactions energy: -71.885 where: short stacking energy: -30.898 Base-Backbone interact. energy: -1.481 local terms energy: -35.734620 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -5.274 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.865 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -104.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.630520 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -25.749 Base-Backbone interact. energy: 0.643 local terms energy: -34.822142 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -9.009 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -5.517 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: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -107.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.239067 (E_RNA) where: Base-Base interactions energy: -67.964 where: short stacking energy: -29.504 Base-Backbone interact. energy: -0.324 local terms energy: -38.951404 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -8.121 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -101.538500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.538500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541018 (E_RNA) where: Base-Base interactions energy: -67.943 where: short stacking energy: -27.646 Base-Backbone interact. energy: -1.322 local terms energy: -32.276084 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -6.998 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -102.412823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.412823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.413004 (E_RNA) where: Base-Base interactions energy: -66.189 where: short stacking energy: -25.430 Base-Backbone interact. energy: -0.003 local terms energy: -36.221108 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.408 flat angles C4'-P-C4' energy: -8.654 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.200000 Total energy: -91.296021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.296021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.303078 (E_RNA) where: Base-Base interactions energy: -59.756 where: short stacking energy: -21.892 Base-Backbone interact. energy: -0.023 local terms energy: -31.524230 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.203 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -3.593 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: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -95.570888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.570888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.653263 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -25.931 Base-Backbone interact. energy: -0.586 local terms energy: -30.982612 where: bonds (distance) C4'-P energy: -7.136 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -1.425 tors. eta vs tors. theta energy: -5.834 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -93.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.482128 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -23.428 Base-Backbone interact. energy: -1.310 local terms energy: -29.546820 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -5.665 flat angles C4'-P-C4' energy: -4.522 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (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: 33 Temperature: 1.350000 Total energy: -84.759397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.759397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.786398 (E_RNA) where: Base-Base interactions energy: -59.537 where: short stacking energy: -21.080 Base-Backbone interact. energy: -0.356 local terms energy: -24.893676 where: bonds (distance) C4'-P energy: -4.462 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -3.040 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -106.962017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962017 (E_RNA) where: Base-Base interactions energy: -70.421 where: short stacking energy: -29.715 Base-Backbone interact. energy: -1.202 local terms energy: -35.338995 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.863 flat angles P-C4'-P energy: -4.667 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -103.478216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.478216 (E_RNA) where: Base-Base interactions energy: -71.828 where: short stacking energy: -27.238 Base-Backbone interact. energy: -0.000 local terms energy: -31.649755 where: bonds (distance) C4'-P energy: -6.119 bonds (distance) P-C4' energy: -5.368 flat angles C4'-P-C4' energy: -8.498 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -6.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -101.877105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.877105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.979635 (E_RNA) where: Base-Base interactions energy: -67.082 where: short stacking energy: -27.310 Base-Backbone interact. energy: -0.005 local terms energy: -34.892600 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -8.992 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -105.458105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.458105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.538862 (E_RNA) where: Base-Base interactions energy: -66.955 where: short stacking energy: -29.163 Base-Backbone interact. energy: -1.031 local terms energy: -37.552787 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -3.964 tors. eta vs tors. theta energy: -7.593 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -102.913938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.913938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.968425 (E_RNA) where: Base-Base interactions energy: -67.682 where: short stacking energy: -32.938 Base-Backbone interact. energy: -0.052 local terms energy: -35.234281 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -6.592 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: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -99.510974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.510974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597562 (E_RNA) where: Base-Base interactions energy: -62.950 where: short stacking energy: -22.834 Base-Backbone interact. energy: -1.178 local terms energy: -35.469523 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -4.560 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -91.999252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.999252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.170361 (E_RNA) where: Base-Base interactions energy: -59.352 where: short stacking energy: -21.048 Base-Backbone interact. energy: -0.666 local terms energy: -32.152884 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -7.205 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -98.800385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.800385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.827132 (E_RNA) where: Base-Base interactions energy: -66.076 where: short stacking energy: -27.088 Base-Backbone interact. energy: -0.018 local terms energy: -32.732346 where: bonds (distance) C4'-P energy: -4.988 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -5.054 tors. eta vs tors. theta energy: -6.195 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -96.871157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.871157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.918588 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -22.075 Base-Backbone interact. energy: -0.286 local terms energy: -37.636627 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.805 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -96.740101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.740101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.747580 (E_RNA) where: Base-Base interactions energy: -63.161 where: short stacking energy: -23.714 Base-Backbone interact. energy: -1.793 local terms energy: -31.793754 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -7.699 flat angles P-C4'-P energy: -5.150 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -108.564220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.564220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.704577 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.043 local terms energy: -35.784044 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -1.885 tors. eta vs tors. theta energy: -9.108 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: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -103.455681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.455681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.455681 (E_RNA) where: Base-Base interactions energy: -68.914 where: short stacking energy: -28.234 Base-Backbone interact. energy: -0.045 local terms energy: -34.496558 where: bonds (distance) C4'-P energy: -4.914 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -9.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -101.927045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.927045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.927045 (E_RNA) where: Base-Base interactions energy: -69.351 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.129 local terms energy: -32.447378 where: bonds (distance) C4'-P energy: -5.245 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -8.156 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -104.066780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.066780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119538 (E_RNA) where: Base-Base interactions energy: -70.518 where: short stacking energy: -33.240 Base-Backbone interact. energy: -0.007 local terms energy: -33.594386 where: bonds (distance) C4'-P energy: -6.967 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -4.480 tors. eta vs tors. theta energy: -7.112 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: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -102.234681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.234681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.429676 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -29.033 Base-Backbone interact. energy: -0.001 local terms energy: -32.737996 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -7.992 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -7.842 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: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -99.124086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.334705 (E_RNA) where: Base-Base interactions energy: -65.051 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.360 local terms energy: -33.924139 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -6.916 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -6.456 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: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -87.386228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.386228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.386228 (E_RNA) where: Base-Base interactions energy: -53.977 where: short stacking energy: -21.871 Base-Backbone interact. energy: -0.001 local terms energy: -33.408224 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -5.476 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -95.549951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.549951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.602991 (E_RNA) where: Base-Base interactions energy: -65.859 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.004 local terms energy: -29.740451 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -6.286 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -6.201 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -92.115871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.115871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.340372 (E_RNA) where: Base-Base interactions energy: -61.497 where: short stacking energy: -26.468 Base-Backbone interact. energy: -0.004 local terms energy: -30.838910 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -5.782 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -3.119 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -81.433691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.433691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.649699 (E_RNA) where: Base-Base interactions energy: -52.552 where: short stacking energy: -18.534 Base-Backbone interact. energy: -0.554 local terms energy: -28.543068 where: bonds (distance) C4'-P energy: -2.089 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.969 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -106.051987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.051987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.051987 (E_RNA) where: Base-Base interactions energy: -70.048 where: short stacking energy: -29.916 Base-Backbone interact. energy: -1.147 local terms energy: -34.857156 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.589 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -110.264780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.264780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.310223 (E_RNA) where: Base-Base interactions energy: -72.887 where: short stacking energy: -31.661 Base-Backbone interact. energy: -0.304 local terms energy: -37.118949 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.252 flat angles C4'-P-C4' energy: -6.525 flat angles P-C4'-P energy: -6.354 tors. eta vs tors. theta energy: -8.345 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: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -105.886660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.886660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.904289 (E_RNA) where: Base-Base interactions energy: -65.623 where: short stacking energy: -33.227 Base-Backbone interact. energy: -0.006 local terms energy: -40.274525 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -8.776 flat angles P-C4'-P energy: -6.329 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -97.915063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.915063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.915063 (E_RNA) where: Base-Base interactions energy: -65.135 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.126 local terms energy: -32.654461 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.978 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -4.305 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -98.571051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.571051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.581882 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -26.327 Base-Backbone interact. energy: 0.122 local terms energy: -32.114649 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -6.588 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -6.754 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: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -102.614785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.614785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.792896 (E_RNA) where: Base-Base interactions energy: -68.236 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.141 local terms energy: -34.416023 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -8.189 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -101.892232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.922861 (E_RNA) where: Base-Base interactions energy: -67.693 where: short stacking energy: -33.072 Base-Backbone interact. energy: -0.013 local terms energy: -34.216113 where: bonds (distance) C4'-P energy: -4.728 bonds (distance) P-C4' energy: -6.756 flat angles C4'-P-C4' energy: -8.566 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -91.181233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.181233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.328759 (E_RNA) where: Base-Base interactions energy: -61.916 where: short stacking energy: -24.815 Base-Backbone interact. energy: -0.018 local terms energy: -29.395120 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -7.103 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -4.427 tors. eta vs tors. theta energy: -5.134 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: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -93.315476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.322097 (E_RNA) where: Base-Base interactions energy: -63.578 where: short stacking energy: -24.806 Base-Backbone interact. energy: -0.002 local terms energy: -29.742190 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -2.973 tors. eta vs tors. theta energy: -5.262 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -95.563240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.563240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.614376 (E_RNA) where: Base-Base interactions energy: -65.944 where: short stacking energy: -29.181 Base-Backbone interact. energy: -0.649 local terms energy: -29.021458 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.355 flat angles C4'-P-C4' energy: -4.135 flat angles P-C4'-P energy: -5.755 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -112.245365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.245365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.245365 (E_RNA) where: Base-Base interactions energy: -72.343 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.045 local terms energy: -39.857151 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.651 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -8.588 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: 2, replica: 3 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -103.854504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.854504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.854504 (E_RNA) where: Base-Base interactions energy: -65.602 where: short stacking energy: -32.965 Base-Backbone interact. energy: -0.239 local terms energy: -38.013030 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -103.463298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.463298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512708 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.012 local terms energy: -36.301772 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -103.703032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703032 (E_RNA) where: Base-Base interactions energy: -66.299 where: short stacking energy: -23.039 Base-Backbone interact. energy: -0.041 local terms energy: -37.363667 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.037 flat angles C4'-P-C4' energy: -8.692 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -104.228870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.228870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.369607 (E_RNA) where: Base-Base interactions energy: -70.340 where: short stacking energy: -30.170 Base-Backbone interact. energy: -0.004 local terms energy: -34.026189 where: bonds (distance) C4'-P energy: -6.318 bonds (distance) P-C4' energy: -7.109 flat angles C4'-P-C4' energy: -8.603 flat angles P-C4'-P energy: -3.700 tors. eta vs tors. theta energy: -8.297 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -97.554710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.554710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.631977 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -25.213 Base-Backbone interact. energy: -0.521 local terms energy: -33.427868 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -5.152 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -100.237407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.237407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.237407 (E_RNA) where: Base-Base interactions energy: -65.258 where: short stacking energy: -25.176 Base-Backbone interact. energy: -0.234 local terms energy: -34.745084 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -6.296 flat angles P-C4'-P energy: -2.778 tors. eta vs tors. theta energy: -7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -89.867385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.867385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.929121 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -21.319 Base-Backbone interact. energy: -0.010 local terms energy: -27.270255 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -6.455 flat angles C4'-P-C4' energy: -6.764 flat angles P-C4'-P energy: -3.129 tors. eta vs tors. theta energy: -4.870 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -93.788597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.788597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.788597 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -27.445 Base-Backbone interact. energy: -0.006 local terms energy: -30.414279 where: bonds (distance) C4'-P energy: -4.301 bonds (distance) P-C4' energy: -8.327 flat angles C4'-P-C4' energy: -7.151 flat angles P-C4'-P energy: -2.853 tors. eta vs tors. theta energy: -7.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -97.312431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.312431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.312431 (E_RNA) where: Base-Base interactions energy: -60.065 where: short stacking energy: -26.174 Base-Backbone interact. energy: -0.498 local terms energy: -36.749857 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -112.892726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.892726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.921774 (E_RNA) where: Base-Base interactions energy: -74.768 where: short stacking energy: -32.522 Base-Backbone interact. energy: -0.000 local terms energy: -38.154051 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -7.910 flat angles P-C4'-P energy: -4.537 tors. eta vs tors. theta energy: -9.127 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -105.625579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.625579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.625579 (E_RNA) where: Base-Base interactions energy: -69.721 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.584 local terms energy: -35.320757 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.254 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -9.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -109.814197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.814197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840426 (E_RNA) where: Base-Base interactions energy: -72.322 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.286 local terms energy: -37.232316 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -5.835 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -9.291 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: 2 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -102.037773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.037773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.048894 (E_RNA) where: Base-Base interactions energy: -67.263 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.518 local terms energy: -34.267236 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.083 flat angles P-C4'-P energy: -2.362 tors. eta vs tors. theta energy: -8.712 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: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -101.892374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.892374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.976034 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -28.752 Base-Backbone interact. energy: -0.238 local terms energy: -34.160391 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.804 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -8.050 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: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -104.241976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.241976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.269364 (E_RNA) where: Base-Base interactions energy: -70.389 where: short stacking energy: -30.845 Base-Backbone interact. energy: -0.000 local terms energy: -33.880190 where: bonds (distance) C4'-P energy: -6.983 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -4.795 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -98.430009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.430009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.430009 (E_RNA) where: Base-Base interactions energy: -61.932 where: short stacking energy: -22.435 Base-Backbone interact. energy: 0.161 local terms energy: -36.659057 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -95.001738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.001738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.094879 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -22.070 Base-Backbone interact. energy: -0.261 local terms energy: -33.889711 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -2.968 tors. eta vs tors. theta energy: -6.067 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: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -93.435303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.435303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.691159 (E_RNA) where: Base-Base interactions energy: -62.640 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.015 local terms energy: -31.035920 where: bonds (distance) C4'-P energy: -6.433 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -6.018 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -5.857 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: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -95.102701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.102701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.222058 (E_RNA) where: Base-Base interactions energy: -66.447 where: short stacking energy: -28.585 Base-Backbone interact. energy: -0.325 local terms energy: -28.450278 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -1.434 tors. eta vs tors. theta energy: -7.496 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -107.805708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.805708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825511 (E_RNA) where: Base-Base interactions energy: -72.285 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.018 local terms energy: -35.521942 where: bonds (distance) C4'-P energy: -7.812 bonds (distance) P-C4' energy: -6.544 flat angles C4'-P-C4' energy: -8.668 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -8.547 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -107.583083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.583083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.621631 (E_RNA) where: Base-Base interactions energy: -70.757 where: short stacking energy: -30.780 Base-Backbone interact. energy: -0.001 local terms energy: -36.863484 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -109.527725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527725 (E_RNA) where: Base-Base interactions energy: -74.214 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.272 local terms energy: -35.042570 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -3.809 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -101.516638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.516638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.587702 (E_RNA) where: Base-Base interactions energy: -65.922 where: short stacking energy: -27.718 Base-Backbone interact. energy: -1.675 local terms energy: -33.990323 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -6.907 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -101.896763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.896763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.926125 (E_RNA) where: Base-Base interactions energy: -66.359 where: short stacking energy: -28.287 Base-Backbone interact. energy: 0.675 local terms energy: -36.242927 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -98.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793797 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -26.070 Base-Backbone interact. energy: -0.275 local terms energy: -27.816379 where: bonds (distance) C4'-P energy: -3.709 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.323 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -4.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -100.826174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.826174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.826174 (E_RNA) where: Base-Base interactions energy: -68.193 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.032 local terms energy: -32.601126 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -5.647 flat angles C4'-P-C4' energy: -6.534 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -9.035 Dist. restrs. and SS energy: 0.000 (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: 39 Temperature: 1.250000 Total energy: -102.445207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.445207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.521187 (E_RNA) where: Base-Base interactions energy: -68.268 where: short stacking energy: -26.787 Base-Backbone interact. energy: -0.015 local terms energy: -34.238015 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -98.784107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.784107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.023830 (E_RNA) where: Base-Base interactions energy: -65.411 where: short stacking energy: -27.828 Base-Backbone interact. energy: -0.772 local terms energy: -32.840242 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -4.246 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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -96.682874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.682874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.750256 (E_RNA) where: Base-Base interactions energy: -60.992 where: short stacking energy: -26.182 Base-Backbone interact. energy: -0.000 local terms energy: -35.757532 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -7.511 flat angles P-C4'-P energy: -6.698 tors. eta vs tors. theta energy: -7.748 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -108.852781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.910450 (E_RNA) where: Base-Base interactions energy: -70.348 where: short stacking energy: -27.027 Base-Backbone interact. energy: -0.446 local terms energy: -38.115905 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -8.727 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -106.038741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.038741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.038741 (E_RNA) where: Base-Base interactions energy: -70.931 where: short stacking energy: -26.879 Base-Backbone interact. energy: -1.402 local terms energy: -33.705556 where: bonds (distance) C4'-P energy: -3.845 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.742 flat angles P-C4'-P energy: -4.159 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -106.647085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.647085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.671047 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.382 local terms energy: -37.740817 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -4.702 tors. eta vs tors. theta energy: -9.139 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -103.215565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.215565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.426540 (E_RNA) where: Base-Base interactions energy: -68.055 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.092 local terms energy: -35.280107 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.085 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -99.787094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.787094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.787094 (E_RNA) where: Base-Base interactions energy: -72.396 where: short stacking energy: -28.093 Base-Backbone interact. energy: -0.564 local terms energy: -26.826818 where: bonds (distance) C4'-P energy: -3.468 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -6.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -101.902221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.958851 (E_RNA) where: Base-Base interactions energy: -64.536 where: short stacking energy: -26.857 Base-Backbone interact. energy: -2.106 local terms energy: -35.317074 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -98.741226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.741226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.741226 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.037 local terms energy: -35.365545 where: bonds (distance) C4'-P energy: -7.762 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -99.348773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.348773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.357453 (E_RNA) where: Base-Base interactions energy: -63.746 where: short stacking energy: -24.643 Base-Backbone interact. energy: -0.302 local terms energy: -35.309469 where: bonds (distance) C4'-P energy: -6.769 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -7.468 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -9.401 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -93.710354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.710354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.716285 (E_RNA) where: Base-Base interactions energy: -63.991 where: short stacking energy: -26.944 Base-Backbone interact. energy: -0.100 local terms energy: -29.625588 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -5.970 flat angles P-C4'-P energy: -1.545 tors. eta vs tors. theta energy: -4.751 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: 40 Temperature: 1.350000 Total energy: -92.152530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.152530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.152530 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -25.953 Base-Backbone interact. energy: -0.825 local terms energy: -30.823587 where: bonds (distance) C4'-P energy: -3.614 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -8.522 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -4.576 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -106.476930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.476930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.476930 (E_RNA) where: Base-Base interactions energy: -69.640 where: short stacking energy: -27.328 Base-Backbone interact. energy: -0.077 local terms energy: -36.760666 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -4.865 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: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -107.589728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.589728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.589728 (E_RNA) where: Base-Base interactions energy: -74.496 where: short stacking energy: -29.494 Base-Backbone interact. energy: -1.020 local terms energy: -32.073928 where: bonds (distance) C4'-P energy: -5.766 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -4.748 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -103.232015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.232015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.318892 (E_RNA) where: Base-Base interactions energy: -65.930 where: short stacking energy: -29.187 Base-Backbone interact. energy: -0.069 local terms energy: -37.320480 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -7.543 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -98.480178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.480178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.796232 (E_RNA) where: Base-Base interactions energy: -63.581 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.254 local terms energy: -34.960590 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -4.495 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: 5, replica: 8 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -102.267154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.267154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535071 (E_RNA) where: Base-Base interactions energy: -68.824 where: short stacking energy: -28.881 Base-Backbone interact. energy: -0.686 local terms energy: -33.024755 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -5.160 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -8.230 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: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -98.587100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.587100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608660 (E_RNA) where: Base-Base interactions energy: -66.426 where: short stacking energy: -25.284 Base-Backbone interact. energy: -0.000 local terms energy: -32.182765 where: bonds (distance) C4'-P energy: -5.438 bonds (distance) P-C4' energy: -7.754 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -7.282 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -99.110901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.110901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110901 (E_RNA) where: Base-Base interactions energy: -66.280 where: short stacking energy: -25.662 Base-Backbone interact. energy: -1.311 local terms energy: -31.520093 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -7.928 flat angles C4'-P-C4' energy: -6.341 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -92.651767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.651767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.897347 (E_RNA) where: Base-Base interactions energy: -61.851 where: short stacking energy: -23.617 Base-Backbone interact. energy: -0.170 local terms energy: -30.876606 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -3.655 flat angles C4'-P-C4' energy: -7.835 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.246 (S_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: 41 Temperature: 1.300000 Total energy: -96.737342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.737342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.885239 (E_RNA) where: Base-Base interactions energy: -65.459 where: short stacking energy: -27.463 Base-Backbone interact. energy: -1.221 local terms energy: -30.205043 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -5.590 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -6.167 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: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -91.680048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.680048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.844231 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -20.863 Base-Backbone interact. energy: -0.000 local terms energy: -33.140059 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -6.258 flat angles C4'-P-C4' energy: -8.222 flat angles P-C4'-P energy: -4.490 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -108.181858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.181858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.368959 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -29.550 Base-Backbone interact. energy: -0.254 local terms energy: -36.238967 where: bonds (distance) C4'-P energy: -6.148 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -8.546 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -106.491451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.491451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.611193 (E_RNA) where: Base-Base interactions energy: -71.231 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.012 local terms energy: -35.367757 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -105.542701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.542701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.542701 (E_RNA) where: Base-Base interactions energy: -71.836 where: short stacking energy: -33.884 Base-Backbone interact. energy: -0.341 local terms energy: -33.365350 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -8.213 flat angles P-C4'-P energy: -4.272 tors. eta vs tors. theta energy: -6.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -101.686229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.686229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.814194 (E_RNA) where: Base-Base interactions energy: -67.701 where: short stacking energy: -29.303 Base-Backbone interact. energy: -0.025 local terms energy: -34.088164 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -4.493 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -99.969531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.969531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.978292 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -25.635 Base-Backbone interact. energy: -0.246 local terms energy: -31.884995 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -6.175 flat angles C4'-P-C4' energy: -6.879 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -6.862 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: 42 Temperature: 1.150000 Total energy: -95.530214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.530214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.837059 (E_RNA) where: Base-Base interactions energy: -62.976 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.064 local terms energy: -32.797070 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -6.886 flat angles C4'-P-C4' energy: -6.522 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -99.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.795993 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -28.263 Base-Backbone interact. energy: -0.403 local terms energy: -33.418149 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -96.013662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.013662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.024329 (E_RNA) where: Base-Base interactions energy: -66.445 where: short stacking energy: -26.427 Base-Backbone interact. energy: -0.000 local terms energy: -29.578639 where: bonds (distance) C4'-P energy: -4.778 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -97.745876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.745876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.821032 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.000 local terms energy: -29.693813 where: bonds (distance) C4'-P energy: -7.998 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.527 flat angles P-C4'-P energy: -1.712 tors. eta vs tors. theta energy: -5.125 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: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -97.021606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.116009 (E_RNA) where: Base-Base interactions energy: -67.210 where: short stacking energy: -30.557 Base-Backbone interact. energy: -0.373 local terms energy: -29.533857 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -3.049 tors. eta vs tors. theta energy: -7.701 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: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -109.909563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.909563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.921420 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -28.930 Base-Backbone interact. energy: -1.317 local terms energy: -36.521267 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.112 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -109.005302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.005302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.040178 (E_RNA) where: Base-Base interactions energy: -71.784 where: short stacking energy: -32.078 Base-Backbone interact. energy: -0.908 local terms energy: -36.348662 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.009 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -8.020 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -110.301429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.301429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.316599 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -27.696 Base-Backbone interact. energy: -1.939 local terms energy: -36.019128 where: bonds (distance) C4'-P energy: -7.175 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -6.043 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -103.264770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.302522 (E_RNA) where: Base-Base interactions energy: -67.303 where: short stacking energy: -26.902 Base-Backbone interact. energy: -1.184 local terms energy: -34.815307 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -4.243 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -97.707041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.707041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.707041 (E_RNA) where: Base-Base interactions energy: -69.616 where: short stacking energy: -27.309 Base-Backbone interact. energy: -0.377 local terms energy: -27.714602 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -4.316 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -103.723616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.723616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.796818 (E_RNA) where: Base-Base interactions energy: -67.159 where: short stacking energy: -28.630 Base-Backbone interact. energy: -1.106 local terms energy: -35.532540 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -5.382 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: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -96.100578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.100578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.100578 (E_RNA) where: Base-Base interactions energy: -65.060 where: short stacking energy: -24.633 Base-Backbone interact. energy: -0.003 local terms energy: -31.037270 where: bonds (distance) C4'-P energy: -5.339 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -98.677264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.677264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.701503 (E_RNA) where: Base-Base interactions energy: -65.180 where: short stacking energy: -27.852 Base-Backbone interact. energy: -0.011 local terms energy: -33.510324 where: bonds (distance) C4'-P energy: -6.964 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -6.210 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -96.517500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.517500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.744064 (E_RNA) where: Base-Base interactions energy: -57.868 where: short stacking energy: -28.144 Base-Backbone interact. energy: -1.737 local terms energy: -37.139378 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -7.488 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -89.112516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.112516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.112516 (E_RNA) where: Base-Base interactions energy: -63.912 where: short stacking energy: -23.744 Base-Backbone interact. energy: -0.223 local terms energy: -24.977588 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -4.168 flat angles C4'-P-C4' energy: -6.803 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (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: 44 Temperature: 0.900000 Total energy: -109.445958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.445958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.450115 (E_RNA) where: Base-Base interactions energy: -72.595 where: short stacking energy: -31.359 Base-Backbone interact. energy: -2.443 local terms energy: -34.411814 where: bonds (distance) C4'-P energy: -3.258 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -105.981866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.981866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.981866 (E_RNA) where: Base-Base interactions energy: -70.894 where: short stacking energy: -31.746 Base-Backbone interact. energy: -1.662 local terms energy: -33.425703 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -7.385 flat angles C4'-P-C4' energy: -5.231 flat angles P-C4'-P energy: -4.323 tors. eta vs tors. theta energy: -9.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -103.663400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.663400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.667840 (E_RNA) where: Base-Base interactions energy: -65.763 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.965 local terms energy: -36.939632 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -6.471 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: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -99.686895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.686895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.686895 (E_RNA) where: Base-Base interactions energy: -64.911 where: short stacking energy: -23.779 Base-Backbone interact. energy: -0.720 local terms energy: -34.055183 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.753 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -103.144304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.144304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.203761 (E_RNA) where: Base-Base interactions energy: -66.271 where: short stacking energy: -27.407 Base-Backbone interact. energy: -1.264 local terms energy: -35.668288 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -5.304 flat angles C4'-P-C4' energy: -7.132 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -7.927 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: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -110.616489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.616489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.616489 (E_RNA) where: Base-Base interactions energy: -70.746 where: short stacking energy: -29.070 Base-Backbone interact. energy: -1.674 local terms energy: -38.196354 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -97.343591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.343591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.364685 (E_RNA) where: Base-Base interactions energy: -60.923 where: short stacking energy: -21.957 Base-Backbone interact. energy: -0.934 local terms energy: -35.507154 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -98.798350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.798350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.856999 (E_RNA) where: Base-Base interactions energy: -66.944 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.269 local terms energy: -31.643506 where: bonds (distance) C4'-P energy: -4.238 bonds (distance) P-C4' energy: -7.820 flat angles C4'-P-C4' energy: -7.947 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -6.981 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: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -96.777410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.777410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.793353 (E_RNA) where: Base-Base interactions energy: -67.366 where: short stacking energy: -29.073 Base-Backbone interact. energy: -0.000 local terms energy: -29.427060 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -5.509 flat angles C4'-P-C4' energy: -5.966 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -75.358560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.358560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.171525 (E_RNA) where: Base-Base interactions energy: -46.065 where: short stacking energy: -18.394 Base-Backbone interact. energy: -1.923 local terms energy: -29.183438 where: bonds (distance) C4'-P energy: -5.927 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -5.058 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 1.813 (S_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: 45 Temperature: 0.900000 Total energy: -107.362671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.362671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.362671 (E_RNA) where: Base-Base interactions energy: -75.076 where: short stacking energy: -32.946 Base-Backbone interact. energy: 0.367 local terms energy: -32.653756 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -5.243 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -6.871 Dist. restrs. and SS energy: 0.000 (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: 45 Temperature: 0.950000 Total energy: -102.407925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.407925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.461044 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -27.188 Base-Backbone interact. energy: -1.037 local terms energy: -32.766269 where: bonds (distance) C4'-P energy: -5.290 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.675 flat angles P-C4'-P energy: -4.429 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -102.372287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.372287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.381798 (E_RNA) where: Base-Base interactions energy: -64.400 where: short stacking energy: -27.554 Base-Backbone interact. energy: -0.151 local terms energy: -37.831255 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -6.951 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -101.786226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.786226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.809248 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -30.623 Base-Backbone interact. energy: -0.000 local terms energy: -35.727665 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -7.560 flat angles C4'-P-C4' energy: -8.985 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -6.308 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: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -100.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.523769 (E_RNA) where: Base-Base interactions energy: -64.357 where: short stacking energy: -24.649 Base-Backbone interact. energy: -0.431 local terms energy: -35.736016 where: bonds (distance) C4'-P energy: -8.255 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -4.767 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: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -98.817736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.817736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934865 (E_RNA) where: Base-Base interactions energy: -66.372 where: short stacking energy: -26.137 Base-Backbone interact. energy: -0.402 local terms energy: -32.161205 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -5.895 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -97.364758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.364758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.383285 (E_RNA) where: Base-Base interactions energy: -62.611 where: short stacking energy: -21.347 Base-Backbone interact. energy: -0.050 local terms energy: -34.722716 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.134 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -96.917060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.917060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966662 (E_RNA) where: Base-Base interactions energy: -66.895 where: short stacking energy: -22.214 Base-Backbone interact. energy: -0.001 local terms energy: -30.071021 where: bonds (distance) C4'-P energy: -4.963 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.346 flat angles P-C4'-P energy: -1.637 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -96.721457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.721457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.721457 (E_RNA) where: Base-Base interactions energy: -63.249 where: short stacking energy: -23.259 Base-Backbone interact. energy: -0.021 local terms energy: -33.451449 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.039 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -85.229852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.229852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.423095 (E_RNA) where: Base-Base interactions energy: -55.298 where: short stacking energy: -19.267 Base-Backbone interact. energy: -0.250 local terms energy: -29.875971 where: bonds (distance) C4'-P energy: -8.727 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -3.978 flat angles P-C4'-P energy: -5.152 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -107.567143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.578119 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -27.556 Base-Backbone interact. energy: -0.731 local terms energy: -35.964758 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.892 flat angles C4'-P-C4' energy: -6.702 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -110.109767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.109767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.121008 (E_RNA) where: Base-Base interactions energy: -70.133 where: short stacking energy: -30.021 Base-Backbone interact. energy: -1.587 local terms energy: -38.400635 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -9.122 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -106.950491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.950491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.968340 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -26.805 Base-Backbone interact. energy: -0.855 local terms energy: -36.745162 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -6.751 tors. eta vs tors. theta energy: -7.881 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -104.830600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.830600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.830600 (E_RNA) where: Base-Base interactions energy: -69.792 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.019 local terms energy: -35.019019 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -5.402 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -6.933 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.100000 Total energy: -103.981677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.981677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.096137 (E_RNA) where: Base-Base interactions energy: -66.922 where: short stacking energy: -28.185 Base-Backbone interact. energy: -0.491 local terms energy: -36.682807 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -4.094 tors. eta vs tors. theta energy: -6.795 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: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -100.667470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.667470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.696236 (E_RNA) where: Base-Base interactions energy: -70.100 where: short stacking energy: -28.772 Base-Backbone interact. energy: -0.210 local terms energy: -30.386680 where: bonds (distance) C4'-P energy: -5.383 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -6.299 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -102.024744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.024744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.134764 (E_RNA) where: Base-Base interactions energy: -69.302 where: short stacking energy: -29.210 Base-Backbone interact. energy: -0.320 local terms energy: -32.511982 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.119 flat angles P-C4'-P energy: -4.187 tors. eta vs tors. theta energy: -6.378 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: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -96.590583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.590583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.590583 (E_RNA) where: Base-Base interactions energy: -62.010 where: short stacking energy: -22.589 Base-Backbone interact. energy: -0.619 local terms energy: -33.962053 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -6.710 flat angles C4'-P-C4' energy: -8.584 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (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: 46 Temperature: 1.300000 Total energy: -96.052465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.052465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.054493 (E_RNA) where: Base-Base interactions energy: -64.887 where: short stacking energy: -25.492 Base-Backbone interact. energy: -0.030 local terms energy: -31.137834 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -89.760924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.760924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.800962 (E_RNA) where: Base-Base interactions energy: -58.315 where: short stacking energy: -21.314 Base-Backbone interact. energy: -0.220 local terms energy: -31.266597 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -4.265 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -3.983 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -104.275352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.284861 (E_RNA) where: Base-Base interactions energy: -68.072 where: short stacking energy: -26.799 Base-Backbone interact. energy: 0.263 local terms energy: -36.476004 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.331 flat angles C4'-P-C4' energy: -7.729 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -107.124926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149209 (E_RNA) where: Base-Base interactions energy: -69.278 where: short stacking energy: -29.115 Base-Backbone interact. energy: -1.133 local terms energy: -36.738393 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -8.141 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -8.607 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: 47 Temperature: 1.000000 Total energy: -101.123888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.123888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231119 (E_RNA) where: Base-Base interactions energy: -64.024 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.228 local terms energy: -36.979638 where: bonds (distance) C4'-P energy: -8.086 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -6.926 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -105.468297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.468297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.565209 (E_RNA) where: Base-Base interactions energy: -68.323 where: short stacking energy: -27.025 Base-Backbone interact. energy: -0.064 local terms energy: -37.178394 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.745 flat angles P-C4'-P energy: -4.133 tors. eta vs tors. theta energy: -7.805 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: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -108.289488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.289488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.309716 (E_RNA) where: Base-Base interactions energy: -71.471 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.085 local terms energy: -36.753774 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -8.246 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: 47 Temperature: 1.150000 Total energy: -99.085529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.085529 (E_RNA) where: Base-Base interactions energy: -66.274 where: short stacking energy: -24.488 Base-Backbone interact. energy: -0.425 local terms energy: -32.386700 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -5.754 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: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -92.783589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.783589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.368904 (E_RNA) where: Base-Base interactions energy: -57.774 where: short stacking energy: -23.660 Base-Backbone interact. energy: -0.053 local terms energy: -36.542344 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -2.679 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 1.585 (S_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: 47 Temperature: 1.250000 Total energy: -100.334162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.334162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.496664 (E_RNA) where: Base-Base interactions energy: -68.394 where: short stacking energy: -25.534 Base-Backbone interact. energy: -0.414 local terms energy: -31.688615 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -4.621 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -5.696 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -86.951864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.951864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.979151 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -23.574 Base-Backbone interact. energy: -0.308 local terms energy: -29.123344 where: bonds (distance) C4'-P energy: -7.228 bonds (distance) P-C4' energy: -6.671 flat angles C4'-P-C4' energy: -6.590 flat angles P-C4'-P energy: -5.980 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -92.145208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.145208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.219578 (E_RNA) where: Base-Base interactions energy: -61.444 where: short stacking energy: -24.956 Base-Backbone interact. energy: -0.015 local terms energy: -30.759958 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -7.376 flat angles C4'-P-C4' energy: -4.804 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -107.314015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.314015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.325836 (E_RNA) where: Base-Base interactions energy: -70.218 where: short stacking energy: -26.540 Base-Backbone interact. energy: -0.000 local terms energy: -37.107855 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.879 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: -9.120 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -106.194796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.194796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.211159 (E_RNA) where: Base-Base interactions energy: -67.145 where: short stacking energy: -28.437 Base-Backbone interact. energy: -1.633 local terms energy: -37.432507 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -7.228 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: 48 Temperature: 1.000000 Total energy: -104.308018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308018 (E_RNA) where: Base-Base interactions energy: -66.754 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.574 local terms energy: -36.979656 where: bonds (distance) C4'-P energy: -6.789 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -7.016 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -101.357295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.357295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.357295 (E_RNA) where: Base-Base interactions energy: -64.656 where: short stacking energy: -28.413 Base-Backbone interact. energy: -1.045 local terms energy: -35.656284 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -101.115257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.115257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.190020 (E_RNA) where: Base-Base interactions energy: -69.469 where: short stacking energy: -30.814 Base-Backbone interact. energy: -1.078 local terms energy: -30.642609 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -5.741 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -3.841 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -103.996438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.996438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.996438 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.393 Base-Backbone interact. energy: -0.392 local terms energy: -34.058165 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -3.638 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -101.032090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.032090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.054536 (E_RNA) where: Base-Base interactions energy: -69.539 where: short stacking energy: -29.102 Base-Backbone interact. energy: -0.014 local terms energy: -31.502093 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -5.432 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -4.939 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: 48 Temperature: 1.250000 Total energy: -99.962648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.962648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.962648 (E_RNA) where: Base-Base interactions energy: -66.711 where: short stacking energy: -27.562 Base-Backbone interact. energy: -0.001 local terms energy: -33.250498 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -7.548 flat angles C4'-P-C4' energy: -6.259 flat angles P-C4'-P energy: -6.466 tors. eta vs tors. theta energy: -7.228 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: 9, replica: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -93.534377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.534377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.534377 (E_RNA) where: Base-Base interactions energy: -58.752 where: short stacking energy: -21.537 Base-Backbone interact. energy: -0.595 local terms energy: -34.186976 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -5.519 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (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: 48 Temperature: 1.350000 Total energy: -86.536232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.536232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.904990 (E_RNA) where: Base-Base interactions energy: -55.538 where: short stacking energy: -22.064 Base-Backbone interact. energy: -0.659 local terms energy: -30.707442 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -5.135 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -109.119572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.119572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.144435 (E_RNA) where: Base-Base interactions energy: -73.337 where: short stacking energy: -31.023 Base-Backbone interact. energy: -1.469 local terms energy: -34.338596 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -3.520 tors. eta vs tors. theta energy: -8.908 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -107.758232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.758232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.781626 (E_RNA) where: Base-Base interactions energy: -73.091 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.003 local terms energy: -34.687287 where: bonds (distance) C4'-P energy: -7.692 bonds (distance) P-C4' energy: -8.908 flat angles C4'-P-C4' energy: -5.749 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -9.243 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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -108.980632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.980632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.980632 (E_RNA) where: Base-Base interactions energy: -70.451 where: short stacking energy: -29.295 Base-Backbone interact. energy: -1.577 local terms energy: -36.952944 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (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: 49 Temperature: 1.050000 Total energy: -106.795579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.795579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.827875 (E_RNA) where: Base-Base interactions energy: -72.272 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.005 local terms energy: -34.550914 where: bonds (distance) C4'-P energy: -6.519 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -2.301 tors. eta vs tors. theta energy: -9.077 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: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -99.476223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.476223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.476223 (E_RNA) where: Base-Base interactions energy: -64.909 where: short stacking energy: -23.871 Base-Backbone interact. energy: -0.487 local terms energy: -34.080440 where: bonds (distance) C4'-P energy: -6.226 bonds (distance) P-C4' energy: -8.237 flat angles C4'-P-C4' energy: -8.121 flat angles P-C4'-P energy: -3.793 tors. eta vs tors. theta energy: -7.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -95.849349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.849349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852979 (E_RNA) where: Base-Base interactions energy: -62.120 where: short stacking energy: -25.441 Base-Backbone interact. energy: -0.567 local terms energy: -33.165825 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -6.608 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -101.470051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.470051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.470051 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -26.118 Base-Backbone interact. energy: -0.132 local terms energy: -34.578747 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -5.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -97.284263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.284263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.315021 (E_RNA) where: Base-Base interactions energy: -65.200 where: short stacking energy: -23.951 Base-Backbone interact. energy: -2.683 local terms energy: -29.432145 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -4.917 flat angles C4'-P-C4' energy: -4.635 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -6.470 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: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -99.358785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.358785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.623550 (E_RNA) where: Base-Base interactions energy: -66.055 where: short stacking energy: -27.974 Base-Backbone interact. energy: -0.880 local terms energy: -32.688331 where: bonds (distance) C4'-P energy: -5.776 bonds (distance) P-C4' energy: -6.309 flat angles C4'-P-C4' energy: -8.793 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -95.749742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.749742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.776602 (E_RNA) where: Base-Base interactions energy: -66.217 where: short stacking energy: -28.853 Base-Backbone interact. energy: -0.004 local terms energy: -29.555143 where: bonds (distance) C4'-P energy: -4.740 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -4.910 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -111.341544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.341544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.401515 (E_RNA) where: Base-Base interactions energy: -70.024 where: short stacking energy: -27.987 Base-Backbone interact. energy: -2.049 local terms energy: -39.328106 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.807 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -9.610 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: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -105.717984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.717984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.779737 (E_RNA) where: Base-Base interactions energy: -69.001 where: short stacking energy: -29.361 Base-Backbone interact. energy: -2.093 local terms energy: -34.685898 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -6.889 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -6.800 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: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -105.188745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.188745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243734 (E_RNA) where: Base-Base interactions energy: -66.849 where: short stacking energy: -29.428 Base-Backbone interact. energy: -1.655 local terms energy: -36.739789 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -7.525 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -6.697 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -104.841747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.841747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.889076 (E_RNA) where: Base-Base interactions energy: -68.967 where: short stacking energy: -30.523 Base-Backbone interact. energy: 0.205 local terms energy: -36.127569 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -8.164 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: -7.793 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -96.857691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.857691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.869535 (E_RNA) where: Base-Base interactions energy: -67.743 where: short stacking energy: -27.718 Base-Backbone interact. energy: -0.065 local terms energy: -29.061039 where: bonds (distance) C4'-P energy: -5.097 bonds (distance) P-C4' energy: -7.055 flat angles C4'-P-C4' energy: -6.238 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -6.567 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -104.354082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.354082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.396260 (E_RNA) where: Base-Base interactions energy: -67.527 where: short stacking energy: -28.068 Base-Backbone interact. energy: -0.124 local terms energy: -36.744528 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -7.321 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -6.004 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: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -100.519658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.519658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.519658 (E_RNA) where: Base-Base interactions energy: -71.919 where: short stacking energy: -28.757 Base-Backbone interact. energy: 0.943 local terms energy: -29.543058 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -5.219 flat angles P-C4'-P energy: -4.054 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -93.088257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.088257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.271948 (E_RNA) where: Base-Base interactions energy: -66.137 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.631 local terms energy: -26.503790 where: bonds (distance) C4'-P energy: -4.606 bonds (distance) P-C4' energy: -5.973 flat angles C4'-P-C4' energy: -5.543 flat angles P-C4'-P energy: -1.747 tors. eta vs tors. theta energy: -8.635 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -96.488123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.488123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.530038 (E_RNA) where: Base-Base interactions energy: -67.497 where: short stacking energy: -22.730 Base-Backbone interact. energy: -0.681 local terms energy: -28.351978 where: bonds (distance) C4'-P energy: -3.663 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.329 flat angles P-C4'-P energy: -1.004 tors. eta vs tors. theta energy: -8.523 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: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -91.479057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.479057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.479556 (E_RNA) where: Base-Base interactions energy: -62.637 where: short stacking energy: -25.394 Base-Backbone interact. energy: -0.292 local terms energy: -28.551077 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -4.410 flat angles P-C4'-P energy: -2.873 tors. eta vs tors. theta energy: -5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -106.904497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904497 (E_RNA) where: Base-Base interactions energy: -70.470 where: short stacking energy: -30.545 Base-Backbone interact. energy: -1.053 local terms energy: -35.381693 where: bonds (distance) C4'-P energy: -5.331 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.665 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (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: 51 Temperature: 0.950000 Total energy: -109.380737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.380737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.435476 (E_RNA) where: Base-Base interactions energy: -71.610 where: short stacking energy: -28.381 Base-Backbone interact. energy: -1.865 local terms energy: -35.960797 where: bonds (distance) C4'-P energy: -7.873 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -6.243 tors. eta vs tors. theta energy: -6.954 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: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -104.410773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.410773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.410773 (E_RNA) where: Base-Base interactions energy: -66.477 where: short stacking energy: -26.476 Base-Backbone interact. energy: -1.031 local terms energy: -36.902529 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.919 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -6.175 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: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -101.914544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.914544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.943646 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -24.351 Base-Backbone interact. energy: -0.003 local terms energy: -30.005359 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -6.048 flat angles C4'-P-C4' energy: -6.082 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -98.707402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.775580 (E_RNA) where: Base-Base interactions energy: -64.143 where: short stacking energy: -24.833 Base-Backbone interact. energy: -0.054 local terms energy: -34.577834 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.787 flat angles C4'-P-C4' energy: -6.533 flat angles P-C4'-P energy: -5.071 tors. eta vs tors. theta energy: -8.388 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: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -104.259354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.259354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.275652 (E_RNA) where: Base-Base interactions energy: -65.593 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.820 local terms energy: -37.863181 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -96.819088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.819088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.968940 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -24.386 Base-Backbone interact. energy: -0.598 local terms energy: -35.705027 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -8.479 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.605 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: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -99.240462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.240462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.240462 (E_RNA) where: Base-Base interactions energy: -67.229 where: short stacking energy: -25.883 Base-Backbone interact. energy: -1.146 local terms energy: -30.865083 where: bonds (distance) C4'-P energy: -3.556 bonds (distance) P-C4' energy: -8.122 flat angles C4'-P-C4' energy: -7.749 flat angles P-C4'-P energy: -4.925 tors. eta vs tors. theta energy: -6.514 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: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -92.457010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.462455 (E_RNA) where: Base-Base interactions energy: -65.463 where: short stacking energy: -29.930 Base-Backbone interact. energy: -0.025 local terms energy: -26.974775 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -5.695 flat angles C4'-P-C4' energy: -6.607 flat angles P-C4'-P energy: -3.430 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -91.423754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.423754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.457281 (E_RNA) where: Base-Base interactions energy: -66.001 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.040 local terms energy: -25.416346 where: bonds (distance) C4'-P energy: -4.043 bonds (distance) P-C4' energy: -4.456 flat angles C4'-P-C4' energy: -5.239 flat angles P-C4'-P energy: -3.695 tors. eta vs tors. theta energy: -7.983 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -109.486082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.486082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.508799 (E_RNA) where: Base-Base interactions energy: -71.271 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.358 local terms energy: -37.879841 where: bonds (distance) C4'-P energy: -7.161 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -8.070 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: 52 Temperature: 0.950000 Total energy: -106.838989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.838989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.852599 (E_RNA) where: Base-Base interactions energy: -73.026 where: short stacking energy: -28.660 Base-Backbone interact. energy: -0.000 local terms energy: -33.826029 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -5.920 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -104.790674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.790674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.790674 (E_RNA) where: Base-Base interactions energy: -71.995 where: short stacking energy: -27.404 Base-Backbone interact. energy: -0.018 local terms energy: -32.777695 where: bonds (distance) C4'-P energy: -6.499 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -7.521 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -99.845201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.845201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.856810 (E_RNA) where: Base-Base interactions energy: -68.314 where: short stacking energy: -27.649 Base-Backbone interact. energy: -1.029 local terms energy: -30.514392 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.495 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -4.670 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -103.492526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.492526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.492526 (E_RNA) where: Base-Base interactions energy: -66.771 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.005 local terms energy: -36.716133 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -8.157 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -96.685523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.685523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.827733 (E_RNA) where: Base-Base interactions energy: -64.720 where: short stacking energy: -27.704 Base-Backbone interact. energy: -0.593 local terms energy: -31.514202 where: bonds (distance) C4'-P energy: -4.181 bonds (distance) P-C4' energy: -7.567 flat angles C4'-P-C4' energy: -6.626 flat angles P-C4'-P energy: -5.546 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -94.399010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.399010 (E_RNA) where: Base-Base interactions energy: -66.970 where: short stacking energy: -27.336 Base-Backbone interact. energy: -1.054 local terms energy: -26.374634 where: bonds (distance) C4'-P energy: -4.169 bonds (distance) P-C4' energy: -3.227 flat angles C4'-P-C4' energy: -6.368 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -5.432 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -92.957698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.957698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.112463 (E_RNA) where: Base-Base interactions energy: -57.949 where: short stacking energy: -22.697 Base-Backbone interact. energy: -0.687 local terms energy: -34.476750 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.587 flat angles C4'-P-C4' energy: -5.634 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -7.848 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: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -91.178728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.178728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.265362 (E_RNA) where: Base-Base interactions energy: -57.702 where: short stacking energy: -25.553 Base-Backbone interact. energy: -0.037 local terms energy: -33.526353 where: bonds (distance) C4'-P energy: -5.800 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.140 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -6.670 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -89.453732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.453732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.453732 (E_RNA) where: Base-Base interactions energy: -56.929 where: short stacking energy: -23.006 Base-Backbone interact. energy: -0.359 local terms energy: -32.165853 where: bonds (distance) C4'-P energy: -2.546 bonds (distance) P-C4' energy: -8.352 flat angles C4'-P-C4' energy: -7.839 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -6.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -110.993619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.993619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.017046 (E_RNA) where: Base-Base interactions energy: -74.068 where: short stacking energy: -31.547 Base-Backbone interact. energy: -0.065 local terms energy: -36.884364 where: bonds (distance) C4'-P energy: -8.975 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -8.371 flat angles P-C4'-P energy: -5.215 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -107.453221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.453221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.453221 (E_RNA) where: Base-Base interactions energy: -72.033 where: short stacking energy: -28.231 Base-Backbone interact. energy: -0.919 local terms energy: -34.500641 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.727 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -102.060907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.060907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.077961 (E_RNA) where: Base-Base interactions energy: -64.368 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.351 local terms energy: -37.358844 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -9.570 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -4.517 tors. eta vs tors. theta energy: -6.575 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -108.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.427884 (E_RNA) where: Base-Base interactions energy: -72.126 where: short stacking energy: -27.861 Base-Backbone interact. energy: -1.276 local terms energy: -35.026170 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.324 flat angles C4'-P-C4' energy: -9.045 flat angles P-C4'-P energy: -4.430 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -98.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.796701 (E_RNA) where: Base-Base interactions energy: -63.349 where: short stacking energy: -25.527 Base-Backbone interact. energy: -0.041 local terms energy: -35.405821 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -99.772769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.772769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.772769 (E_RNA) where: Base-Base interactions energy: -68.427 where: short stacking energy: -27.693 Base-Backbone interact. energy: -0.005 local terms energy: -31.341040 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -3.335 tors. eta vs tors. theta energy: -5.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -97.021410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.094568 (E_RNA) where: Base-Base interactions energy: -63.021 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.360 local terms energy: -33.713447 where: bonds (distance) C4'-P energy: -4.330 bonds (distance) P-C4' energy: -6.934 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -96.895739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.895739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.944210 (E_RNA) where: Base-Base interactions energy: -64.661 where: short stacking energy: -23.502 Base-Backbone interact. energy: 1.011 local terms energy: -33.294226 where: bonds (distance) C4'-P energy: -5.632 bonds (distance) P-C4' energy: -7.030 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -5.809 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: 53 Temperature: 1.300000 Total energy: -88.718311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.718311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.965889 (E_RNA) where: Base-Base interactions energy: -57.746 where: short stacking energy: -24.609 Base-Backbone interact. energy: -0.004 local terms energy: -31.215104 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.177 flat angles P-C4'-P energy: -3.247 tors. eta vs tors. theta energy: -4.518 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: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.180404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.180404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.209444 (E_RNA) where: Base-Base interactions energy: -58.225 where: short stacking energy: -24.069 Base-Backbone interact. energy: -0.114 local terms energy: -30.870460 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.631 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -108.210902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.210902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.211608 (E_RNA) where: Base-Base interactions energy: -71.954 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.001 local terms energy: -36.256381 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -2.836 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -105.860264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.860264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.884130 (E_RNA) where: Base-Base interactions energy: -68.811 where: short stacking energy: -29.923 Base-Backbone interact. energy: -0.329 local terms energy: -36.744376 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -6.634 tors. eta vs tors. theta energy: -8.569 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -104.351833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.363236 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -28.487 Base-Backbone interact. energy: -1.599 local terms energy: -37.003116 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.962 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -103.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.388499 (E_RNA) where: Base-Base interactions energy: -66.087 where: short stacking energy: -29.650 Base-Backbone interact. energy: -0.834 local terms energy: -36.468006 where: bonds (distance) C4'-P energy: -8.851 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -102.344117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.379270 (E_RNA) where: Base-Base interactions energy: -73.905 where: short stacking energy: -30.473 Base-Backbone interact. energy: 0.141 local terms energy: -28.615469 where: bonds (distance) C4'-P energy: -6.346 bonds (distance) P-C4' energy: -4.523 flat angles C4'-P-C4' energy: -7.776 flat angles P-C4'-P energy: -3.228 tors. eta vs tors. theta energy: -6.744 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -99.931180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.961903 (E_RNA) where: Base-Base interactions energy: -66.934 where: short stacking energy: -25.474 Base-Backbone interact. energy: -0.021 local terms energy: -33.006700 where: bonds (distance) C4'-P energy: -7.323 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -3.795 tors. eta vs tors. theta energy: -5.899 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -96.840944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.840944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.007456 (E_RNA) where: Base-Base interactions energy: -64.906 where: short stacking energy: -25.015 Base-Backbone interact. energy: -0.490 local terms energy: -31.612149 where: bonds (distance) C4'-P energy: -4.331 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -5.919 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -7.128 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: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -94.407307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.407307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.407307 (E_RNA) where: Base-Base interactions energy: -63.019 where: short stacking energy: -25.927 Base-Backbone interact. energy: -0.000 local terms energy: -31.387585 where: bonds (distance) C4'-P energy: -8.118 bonds (distance) P-C4' energy: -4.336 flat angles C4'-P-C4' energy: -6.469 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -8.453 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.300000 Total energy: -91.812280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.812280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.812280 (E_RNA) where: Base-Base interactions energy: -61.011 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.018 local terms energy: -30.782709 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -4.186 flat angles P-C4'-P energy: -3.558 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (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: 54 Temperature: 1.350000 Total energy: -96.040992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.040992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.063525 (E_RNA) where: Base-Base interactions energy: -65.901 where: short stacking energy: -26.863 Base-Backbone interact. energy: -1.132 local terms energy: -29.030122 where: bonds (distance) C4'-P energy: -6.405 bonds (distance) P-C4' energy: -9.066 flat angles C4'-P-C4' energy: -4.493 flat angles P-C4'-P energy: -3.761 tors. eta vs tors. theta energy: -5.305 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: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -103.509340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.509340 (E_RNA) where: Base-Base interactions energy: -64.870 where: short stacking energy: -26.905 Base-Backbone interact. energy: -0.005 local terms energy: -38.633559 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.201 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -109.704302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.704302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.778187 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.940 Base-Backbone interact. energy: -1.116 local terms energy: -39.115874 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.334 flat angles P-C4'-P energy: -6.516 tors. eta vs tors. theta energy: -8.124 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: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -102.538719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.538719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.556120 (E_RNA) where: Base-Base interactions energy: -68.775 where: short stacking energy: -29.644 Base-Backbone interact. energy: -2.511 local terms energy: -31.270698 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -5.788 flat angles C4'-P-C4' energy: -4.347 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -8.060 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: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -104.807280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.807280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.927012 (E_RNA) where: Base-Base interactions energy: -69.785 where: short stacking energy: -25.681 Base-Backbone interact. energy: -0.005 local terms energy: -35.137023 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -6.131 flat angles C4'-P-C4' energy: -6.968 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -9.304 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -102.679016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.679016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.682959 (E_RNA) where: Base-Base interactions energy: -71.605 where: short stacking energy: -30.101 Base-Backbone interact. energy: 0.371 local terms energy: -31.449219 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -4.578 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: 55 Temperature: 1.150000 Total energy: -101.810547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.810547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.890147 (E_RNA) where: Base-Base interactions energy: -65.599 where: short stacking energy: -25.501 Base-Backbone interact. energy: -1.275 local terms energy: -35.016217 where: bonds (distance) C4'-P energy: -5.734 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -6.506 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -95.792969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.792969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.806362 (E_RNA) where: Base-Base interactions energy: -63.411 where: short stacking energy: -22.648 Base-Backbone interact. energy: -0.974 local terms energy: -31.421154 where: bonds (distance) C4'-P energy: -5.978 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -5.854 flat angles P-C4'-P energy: -5.873 tors. eta vs tors. theta energy: -4.621 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: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -84.205275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.205275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.313435 (E_RNA) where: Base-Base interactions energy: -55.864 where: short stacking energy: -21.241 Base-Backbone interact. energy: 0.132 local terms energy: -28.581854 where: bonds (distance) C4'-P energy: -4.284 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -5.266 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -4.874 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -98.118600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.118600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.118600 (E_RNA) where: Base-Base interactions energy: -65.758 where: short stacking energy: -24.783 Base-Backbone interact. energy: -1.138 local terms energy: -31.222442 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -3.397 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -6.175 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -91.116513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.181545 (E_RNA) where: Base-Base interactions energy: -59.650 where: short stacking energy: -20.943 Base-Backbone interact. energy: -0.294 local terms energy: -31.237660 where: bonds (distance) C4'-P energy: -5.163 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -106.044541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.044541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.044541 (E_RNA) where: Base-Base interactions energy: -71.920 where: short stacking energy: -29.045 Base-Backbone interact. energy: -0.517 local terms energy: -33.607366 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.134 flat angles C4'-P-C4' energy: -5.678 flat angles P-C4'-P energy: -5.229 tors. eta vs tors. theta energy: -5.473 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: 2, replica: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -103.248140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.248140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.248140 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -29.479 Base-Backbone interact. energy: -0.034 local terms energy: -35.557228 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -7.077 flat angles P-C4'-P energy: -4.474 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -108.687040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.687040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.687040 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.853 local terms energy: -38.927136 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.762 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -102.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.781607 (E_RNA) where: Base-Base interactions energy: -70.112 where: short stacking energy: -28.632 Base-Backbone interact. energy: -0.003 local terms energy: -32.666565 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -5.525 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -104.208740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.208740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.208740 (E_RNA) where: Base-Base interactions energy: -66.981 where: short stacking energy: -26.491 Base-Backbone interact. energy: -1.519 local terms energy: -35.708326 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -5.253 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -98.325002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.325002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.335923 (E_RNA) where: Base-Base interactions energy: -63.171 where: short stacking energy: -26.612 Base-Backbone interact. energy: -1.523 local terms energy: -33.641460 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -96.656482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.656482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.725124 (E_RNA) where: Base-Base interactions energy: -65.887 where: short stacking energy: -25.226 Base-Backbone interact. energy: -1.177 local terms energy: -29.661637 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -5.563 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -3.897 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: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -93.502136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.502136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.528002 (E_RNA) where: Base-Base interactions energy: -63.435 where: short stacking energy: -23.152 Base-Backbone interact. energy: -0.583 local terms energy: -29.510007 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -6.621 flat angles C4'-P-C4' energy: -8.523 flat angles P-C4'-P energy: -3.041 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -92.079465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.079465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.243795 (E_RNA) where: Base-Base interactions energy: -64.721 where: short stacking energy: -24.378 Base-Backbone interact. energy: -0.781 local terms energy: -26.741953 where: bonds (distance) C4'-P energy: -3.741 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -3.207 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: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -92.244777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.244777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.244777 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.821 local terms energy: -28.274255 where: bonds (distance) C4'-P energy: -5.809 bonds (distance) P-C4' energy: -4.994 flat angles C4'-P-C4' energy: -4.633 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -104.829058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.829058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.829058 (E_RNA) where: Base-Base interactions energy: -70.071 where: short stacking energy: -30.794 Base-Backbone interact. energy: -1.439 local terms energy: -33.319476 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -4.808 flat angles C4'-P-C4' energy: -7.534 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -6.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -107.149414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.149414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.149414 (E_RNA) where: Base-Base interactions energy: -71.543 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.450 local terms energy: -35.156507 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -4.148 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: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -104.527913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.527913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.595677 (E_RNA) where: Base-Base interactions energy: -69.215 where: short stacking energy: -30.024 Base-Backbone interact. energy: -0.319 local terms energy: -35.061918 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: -4.877 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -101.956666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.026507 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -29.625 Base-Backbone interact. energy: -0.269 local terms energy: -36.752794 where: bonds (distance) C4'-P energy: -6.997 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -8.657 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -102.651770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.651770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742317 (E_RNA) where: Base-Base interactions energy: -67.195 where: short stacking energy: -28.880 Base-Backbone interact. energy: -0.492 local terms energy: -35.054952 where: bonds (distance) C4'-P energy: -5.846 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -4.339 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -99.032806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.032806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.114725 (E_RNA) where: Base-Base interactions energy: -61.813 where: short stacking energy: -27.260 Base-Backbone interact. energy: -0.041 local terms energy: -37.260459 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -7.499 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -96.623708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.623708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.722732 (E_RNA) where: Base-Base interactions energy: -61.787 where: short stacking energy: -23.220 Base-Backbone interact. energy: -0.338 local terms energy: -34.598063 where: bonds (distance) C4'-P energy: -7.676 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -93.294360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.294360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.359336 (E_RNA) where: Base-Base interactions energy: -60.320 where: short stacking energy: -23.542 Base-Backbone interact. energy: -1.332 local terms energy: -31.707465 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -6.159 flat angles C4'-P-C4' energy: -8.008 flat angles P-C4'-P energy: -4.200 tors. eta vs tors. theta energy: -5.914 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: 8 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -92.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.188137 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.790 local terms energy: -25.529290 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -3.890 flat angles C4'-P-C4' energy: -4.287 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -6.007 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: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -91.790109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.790109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.790109 (E_RNA) where: Base-Base interactions energy: -60.839 where: short stacking energy: -19.552 Base-Backbone interact. energy: -0.677 local terms energy: -30.274623 where: bonds (distance) C4'-P energy: -6.449 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -5.392 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -108.550158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.550158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609316 (E_RNA) where: Base-Base interactions energy: -69.009 where: short stacking energy: -26.218 Base-Backbone interact. energy: -1.390 local terms energy: -38.210656 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.674 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -8.215 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: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -107.966688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.966688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.966688 (E_RNA) where: Base-Base interactions energy: -72.000 where: short stacking energy: -28.101 Base-Backbone interact. energy: -0.979 local terms energy: -34.987976 where: bonds (distance) C4'-P energy: -6.612 bonds (distance) P-C4' energy: -5.457 flat angles C4'-P-C4' energy: -7.713 flat angles P-C4'-P energy: -6.241 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: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -103.620306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.620306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.620306 (E_RNA) where: Base-Base interactions energy: -67.208 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.083 local terms energy: -36.329493 where: bonds (distance) C4'-P energy: -6.847 bonds (distance) P-C4' energy: -9.807 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -6.736 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: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -104.622403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.622403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.818298 (E_RNA) where: Base-Base interactions energy: -70.454 where: short stacking energy: -34.485 Base-Backbone interact. energy: -0.011 local terms energy: -34.353284 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.320 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -6.951 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: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -99.115068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.115068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.120909 (E_RNA) where: Base-Base interactions energy: -64.410 where: short stacking energy: -22.572 Base-Backbone interact. energy: 0.879 local terms energy: -35.589817 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -7.990 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -100.951250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.951250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.030995 (E_RNA) where: Base-Base interactions energy: -68.300 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.400 local terms energy: -32.330914 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.795 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -7.272 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: 58 Temperature: 1.200000 Total energy: -99.725585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.725585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.735996 (E_RNA) where: Base-Base interactions energy: -69.862 where: short stacking energy: -30.344 Base-Backbone interact. energy: -0.152 local terms energy: -29.722257 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -5.575 flat angles C4'-P-C4' energy: -4.731 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -5.184 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: 58 Temperature: 1.250000 Total energy: -96.266397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.266397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.320525 (E_RNA) where: Base-Base interactions energy: -66.860 where: short stacking energy: -28.698 Base-Backbone interact. energy: -0.058 local terms energy: -29.402273 where: bonds (distance) C4'-P energy: -8.299 bonds (distance) P-C4' energy: -5.539 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -2.340 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -96.996140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.996140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.047793 (E_RNA) where: Base-Base interactions energy: -62.427 where: short stacking energy: -22.523 Base-Backbone interact. energy: -1.517 local terms energy: -33.104198 where: bonds (distance) C4'-P energy: -6.569 bonds (distance) P-C4' energy: -4.883 flat angles C4'-P-C4' energy: -7.602 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -7.702 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -92.925682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.925682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.941999 (E_RNA) where: Base-Base interactions energy: -66.906 where: short stacking energy: -27.497 Base-Backbone interact. energy: 0.760 local terms energy: -26.796632 where: bonds (distance) C4'-P energy: -6.077 bonds (distance) P-C4' energy: -2.146 flat angles C4'-P-C4' energy: -6.067 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -108.835063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.835063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.042000 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -32.981 Base-Backbone interact. energy: -0.735 local terms energy: -36.261706 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -6.949 flat angles C4'-P-C4' energy: -6.573 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -114.018189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.018189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.027358 (E_RNA) where: Base-Base interactions energy: -72.661 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.293 local terms energy: -41.073933 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.486 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -9.015 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -100.709066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.709066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.709066 (E_RNA) where: Base-Base interactions energy: -64.410 where: short stacking energy: -23.462 Base-Backbone interact. energy: -0.507 local terms energy: -35.791708 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.913 flat angles P-C4'-P energy: -5.443 tors. eta vs tors. theta energy: -6.157 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: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -101.622646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.622646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.697301 (E_RNA) where: Base-Base interactions energy: -65.635 where: short stacking energy: -29.623 Base-Backbone interact. energy: -0.757 local terms energy: -35.305789 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.437 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -2.773 tors. eta vs tors. theta energy: -9.269 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -103.571369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.571369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.589549 (E_RNA) where: Base-Base interactions energy: -68.869 where: short stacking energy: -30.210 Base-Backbone interact. energy: -0.366 local terms energy: -34.354623 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -6.567 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -7.535 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: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -96.527518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.527518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.530331 (E_RNA) where: Base-Base interactions energy: -62.778 where: short stacking energy: -21.354 Base-Backbone interact. energy: -0.042 local terms energy: -33.710584 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -2.509 tors. eta vs tors. theta energy: -5.760 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: 59 Temperature: 1.200000 Total energy: -99.449910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.449910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.611451 (E_RNA) where: Base-Base interactions energy: -66.594 where: short stacking energy: -27.104 Base-Backbone interact. energy: -1.715 local terms energy: -31.302815 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -6.542 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -6.929 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -95.254282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.254282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.267108 (E_RNA) where: Base-Base interactions energy: -61.051 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.220 local terms energy: -33.996311 where: bonds (distance) C4'-P energy: -2.807 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.576 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.707485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.707485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.931916 (E_RNA) where: Base-Base interactions energy: -62.642 where: short stacking energy: -26.730 Base-Backbone interact. energy: -0.471 local terms energy: -31.818997 where: bonds (distance) C4'-P energy: -3.476 bonds (distance) P-C4' energy: -7.302 flat angles C4'-P-C4' energy: -7.142 flat angles P-C4'-P energy: -6.030 tors. eta vs tors. theta energy: -7.869 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -83.268453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.268453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.460221 (E_RNA) where: Base-Base interactions energy: -55.659 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.086 local terms energy: -27.715161 where: bonds (distance) C4'-P energy: -4.098 bonds (distance) P-C4' energy: -7.389 flat angles C4'-P-C4' energy: -2.696 flat angles P-C4'-P energy: -5.363 tors. eta vs tors. theta energy: -8.170 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -107.452428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.452428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.452428 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -26.491 Base-Backbone interact. energy: -0.813 local terms energy: -38.948921 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.809 flat angles C4'-P-C4' energy: -7.927 flat angles P-C4'-P energy: -6.736 tors. eta vs tors. theta energy: -6.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -104.047264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.047264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059452 (E_RNA) where: Base-Base interactions energy: -68.902 where: short stacking energy: -26.771 Base-Backbone interact. energy: -1.304 local terms energy: -33.854188 where: bonds (distance) C4'-P energy: -5.543 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -5.321 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -105.973765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.973765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.974870 (E_RNA) where: Base-Base interactions energy: -69.505 where: short stacking energy: -26.894 Base-Backbone interact. energy: -0.024 local terms energy: -36.445619 where: bonds (distance) C4'-P energy: -5.319 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -7.420 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -9.696 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -103.019429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.019429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.019429 (E_RNA) where: Base-Base interactions energy: -69.741 where: short stacking energy: -28.665 Base-Backbone interact. energy: -0.883 local terms energy: -32.395474 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.618 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -7.713 Dist. restrs. and SS energy: 0.000 (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: 60 Temperature: 1.100000 Total energy: -103.674411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.674411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.680855 (E_RNA) where: Base-Base interactions energy: -67.804 where: short stacking energy: -27.893 Base-Backbone interact. energy: -0.067 local terms energy: -35.810409 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -4.347 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -98.823422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.823422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.849092 (E_RNA) where: Base-Base interactions energy: -66.792 where: short stacking energy: -28.045 Base-Backbone interact. energy: 0.037 local terms energy: -32.093749 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -7.073 flat angles C4'-P-C4' energy: -4.328 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -6.593 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: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.014511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.014511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.089098 (E_RNA) where: Base-Base interactions energy: -66.993 where: short stacking energy: -26.303 Base-Backbone interact. energy: -1.258 local terms energy: -29.837772 where: bonds (distance) C4'-P energy: -6.426 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.898 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -99.473040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.473040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.473040 (E_RNA) where: Base-Base interactions energy: -61.402 where: short stacking energy: -24.217 Base-Backbone interact. energy: -0.774 local terms energy: -37.297007 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -8.831 flat angles P-C4'-P energy: -5.781 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -90.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.468868 (E_RNA) where: Base-Base interactions energy: -58.113 where: short stacking energy: -24.256 Base-Backbone interact. energy: -0.256 local terms energy: -32.099470 where: bonds (distance) C4'-P energy: -6.942 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: 0.211 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -92.146537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.166784 (E_RNA) where: Base-Base interactions energy: -61.867 where: short stacking energy: -21.389 Base-Backbone interact. energy: -1.003 local terms energy: -29.296535 where: bonds (distance) C4'-P energy: -4.719 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -4.109 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -6.461 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: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -107.977023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.977023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.361672 (E_RNA) where: Base-Base interactions energy: -69.534 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.913 local terms energy: -37.914824 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 0.385 (S_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: 61 Temperature: 0.950000 Total energy: -107.033293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.033293 (E_RNA) where: Base-Base interactions energy: -66.991 where: short stacking energy: -26.951 Base-Backbone interact. energy: -1.836 local terms energy: -38.206301 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -8.369 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -107.157867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.157867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.157867 (E_RNA) where: Base-Base interactions energy: -70.197 where: short stacking energy: -30.345 Base-Backbone interact. energy: -0.159 local terms energy: -36.801726 where: bonds (distance) C4'-P energy: -7.510 bonds (distance) P-C4' energy: -7.159 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -4.271 tors. eta vs tors. theta energy: -9.856 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: 4, replica: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -109.588346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.588346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.588346 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.412 local terms energy: -34.412014 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -4.008 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -102.755602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.755602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.758053 (E_RNA) where: Base-Base interactions energy: -67.801 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.317 local terms energy: -34.640454 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -5.328 tors. eta vs tors. theta energy: -6.925 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: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -97.343644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.343644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.366808 (E_RNA) where: Base-Base interactions energy: -68.108 where: short stacking energy: -30.236 Base-Backbone interact. energy: -0.016 local terms energy: -29.243245 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.435 flat angles C4'-P-C4' energy: -6.658 flat angles P-C4'-P energy: -0.196 tors. eta vs tors. theta energy: -6.691 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -96.759816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.759816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.842348 (E_RNA) where: Base-Base interactions energy: -63.876 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.622 local terms energy: -32.344582 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -3.038 tors. eta vs tors. theta energy: -6.463 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: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -99.133369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.133369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.150106 (E_RNA) where: Base-Base interactions energy: -65.801 where: short stacking energy: -30.164 Base-Backbone interact. energy: -0.000 local terms energy: -33.348927 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -5.509 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -7.622 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -95.428200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.428200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.538754 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -27.721 Base-Backbone interact. energy: -0.000 local terms energy: -29.993010 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -5.769 flat angles C4'-P-C4' energy: -3.571 flat angles P-C4'-P energy: -4.169 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -91.167313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.167313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.231030 (E_RNA) where: Base-Base interactions energy: -64.963 where: short stacking energy: -22.311 Base-Backbone interact. energy: -0.122 local terms energy: -26.145470 where: bonds (distance) C4'-P energy: -4.819 bonds (distance) P-C4' energy: -6.089 flat angles C4'-P-C4' energy: -4.393 flat angles P-C4'-P energy: -6.136 tors. eta vs tors. theta energy: -4.709 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -111.058832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.058832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059930 (E_RNA) where: Base-Base interactions energy: -74.337 where: short stacking energy: -30.713 Base-Backbone interact. energy: -1.313 local terms energy: -35.410678 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -5.108 flat angles C4'-P-C4' energy: -7.766 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -106.907975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.907975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.911392 (E_RNA) where: Base-Base interactions energy: -72.265 where: short stacking energy: -30.148 Base-Backbone interact. energy: -0.827 local terms energy: -33.819762 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.825 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -100.983574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.983574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.983574 (E_RNA) where: Base-Base interactions energy: -64.085 where: short stacking energy: -23.260 Base-Backbone interact. energy: -0.745 local terms energy: -36.153403 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.391 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -105.345022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.345022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407472 (E_RNA) where: Base-Base interactions energy: -70.264 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.747 local terms energy: -34.395947 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.770 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -7.919 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -95.613676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.613676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.676052 (E_RNA) where: Base-Base interactions energy: -61.386 where: short stacking energy: -27.034 Base-Backbone interact. energy: -0.380 local terms energy: -33.910093 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -6.130 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -98.163837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.163837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.297511 (E_RNA) where: Base-Base interactions energy: -66.121 where: short stacking energy: -25.897 Base-Backbone interact. energy: -0.511 local terms energy: -31.665503 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -8.266 flat angles P-C4'-P energy: -3.823 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -101.835634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.868101 (E_RNA) where: Base-Base interactions energy: -68.697 where: short stacking energy: -29.323 Base-Backbone interact. energy: -0.000 local terms energy: -33.170870 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -7.299 flat angles C4'-P-C4' energy: -7.158 flat angles P-C4'-P energy: -3.373 tors. eta vs tors. theta energy: -8.199 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -98.107013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.107013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.107013 (E_RNA) where: Base-Base interactions energy: -63.195 where: short stacking energy: -22.409 Base-Backbone interact. energy: -1.300 local terms energy: -33.612030 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -6.474 flat angles C4'-P-C4' energy: -6.107 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -7.756 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: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -92.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.253938 (E_RNA) where: Base-Base interactions energy: -60.584 where: short stacking energy: -23.424 Base-Backbone interact. energy: -0.029 local terms energy: -31.640680 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -5.758 flat angles C4'-P-C4' energy: -6.610 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -97.764701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.764701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.826823 (E_RNA) where: Base-Base interactions energy: -66.906 where: short stacking energy: -26.434 Base-Backbone interact. energy: -0.211 local terms energy: -30.710081 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -5.046 flat angles P-C4'-P energy: -4.298 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -107.462726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.462726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.462726 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -32.430 Base-Backbone interact. energy: -0.724 local terms energy: -34.932039 where: bonds (distance) C4'-P energy: -6.707 bonds (distance) P-C4' energy: -7.797 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -2.975 tors. eta vs tors. theta energy: -9.799 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -105.979244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.979244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.979244 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -26.431 Base-Backbone interact. energy: -1.399 local terms energy: -38.095820 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -6.749 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: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -105.121185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.121185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.152814 (E_RNA) where: Base-Base interactions energy: -66.512 where: short stacking energy: -28.229 Base-Backbone interact. energy: -1.237 local terms energy: -37.403700 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.411 flat angles P-C4'-P energy: -3.909 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -99.063027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.063027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.088238 (E_RNA) where: Base-Base interactions energy: -66.372 where: short stacking energy: -28.810 Base-Backbone interact. energy: -1.088 local terms energy: -31.628337 where: bonds (distance) C4'-P energy: -4.517 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -5.845 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: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -101.644786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.644786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.651357 (E_RNA) where: Base-Base interactions energy: -65.858 where: short stacking energy: -27.293 Base-Backbone interact. energy: -1.324 local terms energy: -34.469943 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -4.501 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -7.033 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -103.017065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.017065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.017065 (E_RNA) where: Base-Base interactions energy: -69.731 where: short stacking energy: -28.121 Base-Backbone interact. energy: -0.000 local terms energy: -33.285520 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.718 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -95.564118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.564118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.564118 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -26.552 Base-Backbone interact. energy: -1.186 local terms energy: -30.654741 where: bonds (distance) C4'-P energy: -6.325 bonds (distance) P-C4' energy: -5.918 flat angles C4'-P-C4' energy: -6.618 flat angles P-C4'-P energy: -6.482 tors. eta vs tors. theta energy: -5.312 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: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -96.798566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.798566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.932791 (E_RNA) where: Base-Base interactions energy: -62.680 where: short stacking energy: -25.455 Base-Backbone interact. energy: -1.786 local terms energy: -32.465945 where: bonds (distance) C4'-P energy: -4.835 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -6.177 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -97.817719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.817719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.857144 (E_RNA) where: Base-Base interactions energy: -68.171 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.101 local terms energy: -29.584971 where: bonds (distance) C4'-P energy: -6.574 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -5.088 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.496671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.496671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.496671 (E_RNA) where: Base-Base interactions energy: -59.447 where: short stacking energy: -25.185 Base-Backbone interact. energy: -0.422 local terms energy: -29.628584 where: bonds (distance) C4'-P energy: -2.976 bonds (distance) P-C4' energy: -6.946 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -4.121 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -103.997524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.020290 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.486 local terms energy: -35.699323 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -8.034 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -8.065 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -105.969893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.969893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.969893 (E_RNA) where: Base-Base interactions energy: -70.092 where: short stacking energy: -29.955 Base-Backbone interact. energy: -0.053 local terms energy: -35.825190 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -4.080 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -105.101728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.101728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.119665 (E_RNA) where: Base-Base interactions energy: -67.233 where: short stacking energy: -30.896 Base-Backbone interact. energy: -1.409 local terms energy: -36.478321 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -6.646 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -8.101 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -104.913905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.913905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.930187 (E_RNA) where: Base-Base interactions energy: -71.100 where: short stacking energy: -27.248 Base-Backbone interact. energy: -0.247 local terms energy: -33.583396 where: bonds (distance) C4'-P energy: -6.913 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -104.192967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.192967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.284176 (E_RNA) where: Base-Base interactions energy: -68.022 where: short stacking energy: -33.106 Base-Backbone interact. energy: -0.324 local terms energy: -35.937717 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -7.400 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -102.637750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.637750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.637750 (E_RNA) where: Base-Base interactions energy: -66.978 where: short stacking energy: -25.533 Base-Backbone interact. energy: -0.533 local terms energy: -35.125825 where: bonds (distance) C4'-P energy: -6.603 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.390 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 0.000 (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: 64 Temperature: 1.200000 Total energy: -97.132543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.132543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.149093 (E_RNA) where: Base-Base interactions energy: -66.246 where: short stacking energy: -24.286 Base-Backbone interact. energy: -0.006 local terms energy: -30.897304 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -0.259 tors. eta vs tors. theta energy: -6.061 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: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -93.750782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.750782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.750782 (E_RNA) where: Base-Base interactions energy: -60.195 where: short stacking energy: -21.648 Base-Backbone interact. energy: 0.733 local terms energy: -34.288554 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.660 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -95.417246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.417246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.540193 (E_RNA) where: Base-Base interactions energy: -65.516 where: short stacking energy: -28.726 Base-Backbone interact. energy: -0.030 local terms energy: -29.993479 where: bonds (distance) C4'-P energy: -4.938 bonds (distance) P-C4' energy: -7.619 flat angles C4'-P-C4' energy: -7.629 flat angles P-C4'-P energy: -3.446 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -88.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.810874 (E_RNA) where: Base-Base interactions energy: -57.111 where: short stacking energy: -26.295 Base-Backbone interact. energy: -1.376 local terms energy: -30.324131 where: bonds (distance) C4'-P energy: -3.282 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -8.844 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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -106.837968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.837968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.839815 (E_RNA) where: Base-Base interactions energy: -72.718 where: short stacking energy: -27.584 Base-Backbone interact. energy: -0.449 local terms energy: -33.672714 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -6.806 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -108.020153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.020153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034573 (E_RNA) where: Base-Base interactions energy: -68.410 where: short stacking energy: -25.501 Base-Backbone interact. energy: -0.499 local terms energy: -39.126252 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -8.879 flat angles P-C4'-P energy: -6.923 tors. eta vs tors. theta energy: -6.644 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: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -104.264139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.264139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.333298 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.002 local terms energy: -37.890300 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.555 flat angles C4'-P-C4' energy: -9.450 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -7.878 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -99.210894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.287696 (E_RNA) where: Base-Base interactions energy: -64.965 where: short stacking energy: -25.732 Base-Backbone interact. energy: -0.735 local terms energy: -33.587133 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -4.411 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -104.263206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.352741 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -28.781 Base-Backbone interact. energy: -1.404 local terms energy: -33.378613 where: bonds (distance) C4'-P energy: -6.362 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -4.114 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -103.830930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.830930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831411 (E_RNA) where: Base-Base interactions energy: -69.016 where: short stacking energy: -31.217 Base-Backbone interact. energy: -0.009 local terms energy: -34.806264 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.311 flat angles C4'-P-C4' energy: -6.155 flat angles P-C4'-P energy: -3.397 tors. eta vs tors. theta energy: -8.246 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.200000 Total energy: -102.223011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.223011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.223011 (E_RNA) where: Base-Base interactions energy: -66.040 where: short stacking energy: -25.609 Base-Backbone interact. energy: -1.633 local terms energy: -34.549698 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (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: 65 Temperature: 1.250000 Total energy: -94.146431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.146431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.269345 (E_RNA) where: Base-Base interactions energy: -63.765 where: short stacking energy: -24.815 Base-Backbone interact. energy: -1.086 local terms energy: -29.417920 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -7.731 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -1.293 tors. eta vs tors. theta energy: -5.715 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: 9, replica: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -91.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.936930 (E_RNA) where: Base-Base interactions energy: -58.951 where: short stacking energy: -19.489 Base-Backbone interact. energy: -0.524 local terms energy: -32.462414 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.097 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -4.774 tors. eta vs tors. theta energy: -5.097 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -93.342877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.342877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.342877 (E_RNA) where: Base-Base interactions energy: -64.024 where: short stacking energy: -23.070 Base-Backbone interact. energy: -0.941 local terms energy: -28.378037 where: bonds (distance) C4'-P energy: -5.623 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -1.699 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -108.098427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.098427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.098427 (E_RNA) where: Base-Base interactions energy: -73.635 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.672 local terms energy: -33.791446 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.986 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -6.765 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -108.645585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.645585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.678607 (E_RNA) where: Base-Base interactions energy: -71.038 where: short stacking energy: -26.424 Base-Backbone interact. energy: -0.879 local terms energy: -36.761946 where: bonds (distance) C4'-P energy: -8.317 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -6.302 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -106.404640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.404640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.404640 (E_RNA) where: Base-Base interactions energy: -71.436 where: short stacking energy: -31.629 Base-Backbone interact. energy: -0.003 local terms energy: -34.964977 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.732 flat angles C4'-P-C4' energy: -6.112 flat angles P-C4'-P energy: -4.266 tors. eta vs tors. theta energy: -8.034 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -99.842039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.842039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.842039 (E_RNA) where: Base-Base interactions energy: -66.109 where: short stacking energy: -31.710 Base-Backbone interact. energy: -0.002 local terms energy: -33.731178 where: bonds (distance) C4'-P energy: -7.142 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -6.108 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -7.712 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -101.372269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.372269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564673 (E_RNA) where: Base-Base interactions energy: -65.872 where: short stacking energy: -26.318 Base-Backbone interact. energy: -0.007 local terms energy: -35.685587 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -104.073042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.073042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.073042 (E_RNA) where: Base-Base interactions energy: -67.715 where: short stacking energy: -27.386 Base-Backbone interact. energy: -0.089 local terms energy: -36.269647 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.611 flat angles C4'-P-C4' energy: -7.894 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -100.526876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.526876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.527957 (E_RNA) where: Base-Base interactions energy: -70.150 where: short stacking energy: -29.762 Base-Backbone interact. energy: -0.769 local terms energy: -29.608937 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -6.994 flat angles C4'-P-C4' energy: -6.597 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -6.298 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: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -92.550130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.550130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.643607 (E_RNA) where: Base-Base interactions energy: -62.703 where: short stacking energy: -23.589 Base-Backbone interact. energy: -0.583 local terms energy: -29.358052 where: bonds (distance) C4'-P energy: -7.283 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -7.691 flat angles P-C4'-P energy: 0.065 tors. eta vs tors. theta energy: -7.017 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: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -94.141314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.141314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.144817 (E_RNA) where: Base-Base interactions energy: -65.269 where: short stacking energy: -29.277 Base-Backbone interact. energy: -0.019 local terms energy: -28.857005 where: bonds (distance) C4'-P energy: -7.046 bonds (distance) P-C4' energy: -6.277 flat angles C4'-P-C4' energy: -4.954 flat angles P-C4'-P energy: -3.767 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -90.810511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.810511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.916072 (E_RNA) where: Base-Base interactions energy: -61.462 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.608 local terms energy: -28.845359 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -5.943 flat angles P-C4'-P energy: -0.874 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -105.243805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.243805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.243805 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -27.518 Base-Backbone interact. energy: -0.467 local terms energy: -34.723719 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -6.963 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -7.585 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -100.922504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.922504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.954163 (E_RNA) where: Base-Base interactions energy: -66.933 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.063 local terms energy: -33.957394 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -6.010 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -107.785794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.825835 (E_RNA) where: Base-Base interactions energy: -70.258 where: short stacking energy: -28.784 Base-Backbone interact. energy: -1.399 local terms energy: -36.168251 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -5.611 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -102.651356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.651356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668855 (E_RNA) where: Base-Base interactions energy: -65.838 where: short stacking energy: -26.655 Base-Backbone interact. energy: -0.126 local terms energy: -36.704816 where: bonds (distance) C4'-P energy: -6.968 bonds (distance) P-C4' energy: -9.556 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -5.698 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -103.783284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.783284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.856440 (E_RNA) where: Base-Base interactions energy: -66.780 where: short stacking energy: -28.906 Base-Backbone interact. energy: -1.243 local terms energy: -35.833666 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.242 flat angles C4'-P-C4' energy: -7.324 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -7.683 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -102.111323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.111323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.139447 (E_RNA) where: Base-Base interactions energy: -70.879 where: short stacking energy: -28.424 Base-Backbone interact. energy: -0.957 local terms energy: -30.302967 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -5.758 flat angles C4'-P-C4' energy: -4.427 flat angles P-C4'-P energy: -5.868 tors. eta vs tors. theta energy: -6.140 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -99.271811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.271811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.396942 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -26.676 Base-Backbone interact. energy: -0.502 local terms energy: -33.342369 where: bonds (distance) C4'-P energy: -5.395 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -5.325 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -97.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.179858 (E_RNA) where: Base-Base interactions energy: -59.892 where: short stacking energy: -24.321 Base-Backbone interact. energy: -0.000 local terms energy: -37.287302 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.725 flat angles P-C4'-P energy: -5.173 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -91.302360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.302360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.302360 (E_RNA) where: Base-Base interactions energy: -58.586 where: short stacking energy: -21.752 Base-Backbone interact. energy: -0.298 local terms energy: -32.418521 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -3.972 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.350000 Total energy: -96.220393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.220393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.288606 (E_RNA) where: Base-Base interactions energy: -67.274 where: short stacking energy: -27.527 Base-Backbone interact. energy: -1.759 local terms energy: -27.255296 where: bonds (distance) C4'-P energy: -2.927 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -6.954 flat angles P-C4'-P energy: -2.622 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -105.059421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.059421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.110112 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.035 local terms energy: -37.597672 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.958 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -107.037235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.037235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.043022 (E_RNA) where: Base-Base interactions energy: -70.304 where: short stacking energy: -29.189 Base-Backbone interact. energy: -0.372 local terms energy: -36.367609 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -102.596820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.727775 (E_RNA) where: Base-Base interactions energy: -65.833 where: short stacking energy: -26.733 Base-Backbone interact. energy: 0.702 local terms energy: -37.596542 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.676 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -100.453623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.453623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.465798 (E_RNA) where: Base-Base interactions energy: -67.268 where: short stacking energy: -26.675 Base-Backbone interact. energy: -0.914 local terms energy: -32.283857 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -8.221 flat angles C4'-P-C4' energy: -8.629 flat angles P-C4'-P energy: -3.896 tors. eta vs tors. theta energy: -5.069 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: 68 Temperature: 1.100000 Total energy: -102.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.298973 (E_RNA) where: Base-Base interactions energy: -67.560 where: short stacking energy: -27.198 Base-Backbone interact. energy: -0.376 local terms energy: -34.363490 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -4.487 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -100.575399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.580486 (E_RNA) where: Base-Base interactions energy: -71.935 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.473 local terms energy: -28.172466 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -5.925 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -94.351500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.351500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.436580 (E_RNA) where: Base-Base interactions energy: -66.065 where: short stacking energy: -26.609 Base-Backbone interact. energy: -1.024 local terms energy: -27.348363 where: bonds (distance) C4'-P energy: -5.323 bonds (distance) P-C4' energy: -6.162 flat angles C4'-P-C4' energy: -2.974 flat angles P-C4'-P energy: -5.304 tors. eta vs tors. theta energy: -7.585 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: 2 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -96.266511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.266511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.316735 (E_RNA) where: Base-Base interactions energy: -63.409 where: short stacking energy: -31.955 Base-Backbone interact. energy: -0.801 local terms energy: -32.106131 where: bonds (distance) C4'-P energy: -5.679 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -5.170 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -86.046721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.046721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.088762 (E_RNA) where: Base-Base interactions energy: -54.643 where: short stacking energy: -23.030 Base-Backbone interact. energy: -0.067 local terms energy: -31.378930 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -6.499 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -88.043352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.043352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.062788 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -22.565 Base-Backbone interact. energy: -0.062 local terms energy: -33.014890 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.812 flat angles C4'-P-C4' energy: -6.869 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -108.528695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.528695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.588780 (E_RNA) where: Base-Base interactions energy: -69.489 where: short stacking energy: -28.651 Base-Backbone interact. energy: -0.932 local terms energy: -38.167919 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -9.563 flat angles C4'-P-C4' energy: -6.625 flat angles P-C4'-P energy: -6.143 tors. eta vs tors. theta energy: -8.062 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -106.825347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.825347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.846175 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -29.991 Base-Backbone interact. energy: -1.254 local terms energy: -37.045021 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.618 flat angles P-C4'-P energy: -5.577 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -107.836548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.836548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.859828 (E_RNA) where: Base-Base interactions energy: -73.614 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.471 local terms energy: -33.775518 where: bonds (distance) C4'-P energy: -6.573 bonds (distance) P-C4' energy: -6.325 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -6.378 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -104.155776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.155776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.155776 (E_RNA) where: Base-Base interactions energy: -69.029 where: short stacking energy: -27.256 Base-Backbone interact. energy: -0.596 local terms energy: -34.531140 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.767 flat angles P-C4'-P energy: -2.953 tors. eta vs tors. theta energy: -7.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -104.963830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.963830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.963830 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.000 local terms energy: -34.093304 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -3.245 tors. eta vs tors. theta energy: -6.463 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -101.949995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.038781 (E_RNA) where: Base-Base interactions energy: -72.743 where: short stacking energy: -29.602 Base-Backbone interact. energy: -1.172 local terms energy: -28.123251 where: bonds (distance) C4'-P energy: -1.892 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -5.176 flat angles P-C4'-P energy: -3.890 tors. eta vs tors. theta energy: -7.874 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -104.747747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.747747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.786028 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -30.497 Base-Backbone interact. energy: -2.091 local terms energy: -35.274525 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -5.384 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -7.697 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -91.505068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.505068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.505068 (E_RNA) where: Base-Base interactions energy: -64.008 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.003 local terms energy: -27.494153 where: bonds (distance) C4'-P energy: -5.283 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -5.441 flat angles P-C4'-P energy: -3.494 tors. eta vs tors. theta energy: -7.390 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: 9, replica: 5 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -87.501507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.501507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.128834 (E_RNA) where: Base-Base interactions energy: -54.952 where: short stacking energy: -24.951 Base-Backbone interact. energy: -0.072 local terms energy: -33.104680 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -7.643 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -92.650950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.650950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.650950 (E_RNA) where: Base-Base interactions energy: -61.171 where: short stacking energy: -24.344 Base-Backbone interact. energy: -0.239 local terms energy: -31.241483 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -3.413 tors. eta vs tors. theta energy: -3.280 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: 1, replica: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -106.186999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.186999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.280894 (E_RNA) where: Base-Base interactions energy: -67.184 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.005 local terms energy: -39.091249 where: bonds (distance) C4'-P energy: -6.644 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -9.204 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -7.174 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -108.103152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.103152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188519 (E_RNA) where: Base-Base interactions energy: -71.848 where: short stacking energy: -31.117 Base-Backbone interact. energy: -1.613 local terms energy: -34.727116 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -3.114 tors. eta vs tors. theta energy: -7.323 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -108.051553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.051553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.065528 (E_RNA) where: Base-Base interactions energy: -70.460 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.080 local terms energy: -37.526465 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -6.446 tors. eta vs tors. theta energy: -8.080 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -105.198677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.198677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200240 (E_RNA) where: Base-Base interactions energy: -73.195 where: short stacking energy: -30.869 Base-Backbone interact. energy: -0.696 local terms energy: -31.309358 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -6.321 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -4.672 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -102.632457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.632457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.822095 (E_RNA) where: Base-Base interactions energy: -66.702 where: short stacking energy: -26.475 Base-Backbone interact. energy: -0.959 local terms energy: -35.160280 where: bonds (distance) C4'-P energy: -6.570 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -7.540 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: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -95.272390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.272390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.287012 (E_RNA) where: Base-Base interactions energy: -64.325 where: short stacking energy: -25.433 Base-Backbone interact. energy: -0.014 local terms energy: -30.948354 where: bonds (distance) C4'-P energy: -6.976 bonds (distance) P-C4' energy: -7.971 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -3.900 tors. eta vs tors. theta energy: -4.709 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -99.816002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.816002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.816002 (E_RNA) where: Base-Base interactions energy: -62.661 where: short stacking energy: -28.946 Base-Backbone interact. energy: -0.000 local terms energy: -37.154637 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.336 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -93.887937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.887937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.887937 (E_RNA) where: Base-Base interactions energy: -62.831 where: short stacking energy: -25.539 Base-Backbone interact. energy: -0.560 local terms energy: -30.496222 where: bonds (distance) C4'-P energy: -6.850 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -4.244 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -94.709853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.709853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.805296 (E_RNA) where: Base-Base interactions energy: -62.764 where: short stacking energy: -22.400 Base-Backbone interact. energy: -0.021 local terms energy: -32.020231 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -2.704 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -97.153583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.203676 (E_RNA) where: Base-Base interactions energy: -62.327 where: short stacking energy: -23.377 Base-Backbone interact. energy: -1.553 local terms energy: -33.324180 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -108.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.966545 (E_RNA) where: Base-Base interactions energy: -75.112 where: short stacking energy: -31.072 Base-Backbone interact. energy: -1.077 local terms energy: -32.777782 where: bonds (distance) C4'-P energy: -5.493 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -6.751 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -110.208237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.208237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.213167 (E_RNA) where: Base-Base interactions energy: -71.665 where: short stacking energy: -29.273 Base-Backbone interact. energy: -1.651 local terms energy: -36.897367 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.158 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -108.167477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.167477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.194964 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -29.692 Base-Backbone interact. energy: 0.267 local terms energy: -36.724148 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.812 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -101.809986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.809986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.862080 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -28.336 Base-Backbone interact. energy: -0.315 local terms energy: -31.081683 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -0.317 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -102.699326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.699326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.739117 (E_RNA) where: Base-Base interactions energy: -70.599 where: short stacking energy: -29.379 Base-Backbone interact. energy: -1.199 local terms energy: -30.941679 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -6.226 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -100.183802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.183802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.239829 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -25.126 Base-Backbone interact. energy: -0.001 local terms energy: -34.848204 where: bonds (distance) C4'-P energy: -5.916 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -8.123 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: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -101.291505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.291505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.306362 (E_RNA) where: Base-Base interactions energy: -70.595 where: short stacking energy: -31.384 Base-Backbone interact. energy: -0.543 local terms energy: -30.169343 where: bonds (distance) C4'-P energy: -5.063 bonds (distance) P-C4' energy: -7.470 flat angles C4'-P-C4' energy: -6.530 flat angles P-C4'-P energy: -3.973 tors. eta vs tors. theta energy: -7.133 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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -94.014093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.014093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014093 (E_RNA) where: Base-Base interactions energy: -62.593 where: short stacking energy: -23.357 Base-Backbone interact. energy: -1.328 local terms energy: -30.092727 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.594 flat angles C4'-P-C4' energy: -5.731 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -87.449565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.449565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.465490 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -22.364 Base-Backbone interact. energy: -0.709 local terms energy: -26.211708 where: bonds (distance) C4'-P energy: -7.104 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -2.559 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -90.182099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.182099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.187756 (E_RNA) where: Base-Base interactions energy: -60.018 where: short stacking energy: -18.955 Base-Backbone interact. energy: -1.776 local terms energy: -28.394585 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.079 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -5.412 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: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -111.737564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761439 (E_RNA) where: Base-Base interactions energy: -74.038 where: short stacking energy: -31.674 Base-Backbone interact. energy: -1.371 local terms energy: -36.351823 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -8.679 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: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -106.844936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.844936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.005213 (E_RNA) where: Base-Base interactions energy: -70.634 where: short stacking energy: -30.214 Base-Backbone interact. energy: -1.092 local terms energy: -35.279179 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -8.178 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: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -99.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.095028 (E_RNA) where: Base-Base interactions energy: -64.461 where: short stacking energy: -22.549 Base-Backbone interact. energy: -0.864 local terms energy: -33.770597 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.846 flat angles P-C4'-P energy: -4.140 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -102.400742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.400742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.400742 (E_RNA) where: Base-Base interactions energy: -72.685 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.560 local terms energy: -29.155581 where: bonds (distance) C4'-P energy: -5.671 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -5.547 flat angles P-C4'-P energy: -2.032 tors. eta vs tors. theta energy: -8.573 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.100000 Total energy: -102.078150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.078150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.180436 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -28.186 Base-Backbone interact. energy: -0.000 local terms energy: -36.679930 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.069 flat angles C4'-P-C4' energy: -6.925 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -101.602091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.602091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.698884 (E_RNA) where: Base-Base interactions energy: -67.978 where: short stacking energy: -28.827 Base-Backbone interact. energy: -1.381 local terms energy: -32.339262 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -7.172 flat angles C4'-P-C4' energy: -7.510 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -101.558520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.558520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.579887 (E_RNA) where: Base-Base interactions energy: -70.113 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.789 local terms energy: -30.677654 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -7.278 flat angles P-C4'-P energy: -3.727 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -95.372309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.372309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.732498 (E_RNA) where: Base-Base interactions energy: -62.723 where: short stacking energy: -23.587 Base-Backbone interact. energy: -1.151 local terms energy: -31.858935 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -3.258 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -90.298060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.298060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.317840 (E_RNA) where: Base-Base interactions energy: -60.525 where: short stacking energy: -23.186 Base-Backbone interact. energy: -0.168 local terms energy: -29.624627 where: bonds (distance) C4'-P energy: -5.775 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -5.798 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -4.328 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -84.224822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.224822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.224822 (E_RNA) where: Base-Base interactions energy: -59.178 where: short stacking energy: -26.369 Base-Backbone interact. energy: -0.002 local terms energy: -25.045361 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -2.576 flat angles C4'-P-C4' energy: -5.660 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (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: 73 Temperature: 0.900000 Total energy: -106.797754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.797754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.880320 (E_RNA) where: Base-Base interactions energy: -67.418 where: short stacking energy: -29.144 Base-Backbone interact. energy: -1.539 local terms energy: -37.923445 where: bonds (distance) C4'-P energy: -7.079 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -6.467 flat angles P-C4'-P energy: -6.609 tors. eta vs tors. theta energy: -9.344 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -106.945223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945223 (E_RNA) where: Base-Base interactions energy: -72.768 where: short stacking energy: -30.606 Base-Backbone interact. energy: -1.213 local terms energy: -32.963843 where: bonds (distance) C4'-P energy: -6.585 bonds (distance) P-C4' energy: -6.716 flat angles C4'-P-C4' energy: -5.845 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -101.028022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.028022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.051008 (E_RNA) where: Base-Base interactions energy: -67.037 where: short stacking energy: -26.981 Base-Backbone interact. energy: 0.166 local terms energy: -34.179976 where: bonds (distance) C4'-P energy: -6.106 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -101.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.739051 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -28.401 Base-Backbone interact. energy: -1.209 local terms energy: -27.712009 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -6.622 flat angles C4'-P-C4' energy: -7.601 flat angles P-C4'-P energy: -0.577 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -102.485449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.485449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539317 (E_RNA) where: Base-Base interactions energy: -70.123 where: short stacking energy: -29.349 Base-Backbone interact. energy: -0.619 local terms energy: -31.796893 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -6.176 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -5.347 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -101.203291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.261626 (E_RNA) where: Base-Base interactions energy: -67.363 where: short stacking energy: -27.937 Base-Backbone interact. energy: -0.017 local terms energy: -33.882140 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -6.818 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -4.781 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -100.915754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.918251 (E_RNA) where: Base-Base interactions energy: -66.431 where: short stacking energy: -22.864 Base-Backbone interact. energy: 0.312 local terms energy: -34.799819 where: bonds (distance) C4'-P energy: -4.588 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -8.930 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -96.954209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.954209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.954209 (E_RNA) where: Base-Base interactions energy: -62.123 where: short stacking energy: -20.929 Base-Backbone interact. energy: -0.654 local terms energy: -34.177114 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -5.010 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -8.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -85.984010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.984010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.997177 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -16.366 Base-Backbone interact. energy: -0.000 local terms energy: -32.663338 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -6.720 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -4.450 tors. eta vs tors. theta energy: -5.481 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -93.862294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.862294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.918765 (E_RNA) where: Base-Base interactions energy: -65.359 where: short stacking energy: -21.723 Base-Backbone interact. energy: -0.219 local terms energy: -28.340705 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -4.164 flat angles C4'-P-C4' energy: -6.096 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -4.712 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: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -106.761625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.761625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.820463 (E_RNA) where: Base-Base interactions energy: -65.864 where: short stacking energy: -25.773 Base-Backbone interact. energy: -0.933 local terms energy: -40.023729 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -5.617 tors. eta vs tors. theta energy: -7.809 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: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -109.325894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.325894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.325894 (E_RNA) where: Base-Base interactions energy: -72.309 where: short stacking energy: -32.353 Base-Backbone interact. energy: -1.228 local terms energy: -35.788703 where: bonds (distance) C4'-P energy: -6.279 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -6.050 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: -0.000 (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: 74 Temperature: 1.000000 Total energy: -105.586668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.586668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.627695 (E_RNA) where: Base-Base interactions energy: -73.675 where: short stacking energy: -26.907 Base-Backbone interact. energy: -0.051 local terms energy: -31.902285 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -8.312 flat angles C4'-P-C4' energy: -6.825 flat angles P-C4'-P energy: -2.260 tors. eta vs tors. theta energy: -7.360 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -102.840762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.840762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.844311 (E_RNA) where: Base-Base interactions energy: -71.519 where: short stacking energy: -29.074 Base-Backbone interact. energy: -0.036 local terms energy: -31.289185 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -6.014 flat angles C4'-P-C4' energy: -8.239 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -7.975 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -100.116808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.116808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.116808 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.407 local terms energy: -33.522641 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.998 flat angles P-C4'-P energy: -3.983 tors. eta vs tors. theta energy: -7.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -104.743255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.743255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.758565 (E_RNA) where: Base-Base interactions energy: -68.355 where: short stacking energy: -28.568 Base-Backbone interact. energy: -0.482 local terms energy: -35.921214 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.715 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -94.843679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.843679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.843679 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -23.849 Base-Backbone interact. energy: -0.018 local terms energy: -29.820057 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -6.846 flat angles C4'-P-C4' energy: -5.948 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -5.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -100.908793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.908793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.945096 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -27.191 Base-Backbone interact. energy: -0.259 local terms energy: -35.011949 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -92.472493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.472493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.542440 (E_RNA) where: Base-Base interactions energy: -65.901 where: short stacking energy: -20.648 Base-Backbone interact. energy: -0.195 local terms energy: -26.445580 where: bonds (distance) C4'-P energy: -6.475 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -4.784 flat angles P-C4'-P energy: -3.508 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -93.272597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.272597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.379476 (E_RNA) where: Base-Base interactions energy: -58.739 where: short stacking energy: -22.052 Base-Backbone interact. energy: -0.377 local terms energy: -34.263285 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -5.939 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -108.324708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.324708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382251 (E_RNA) where: Base-Base interactions energy: -73.426 where: short stacking energy: -31.455 Base-Backbone interact. energy: -0.000 local terms energy: -34.956265 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.051 flat angles C4'-P-C4' energy: -4.679 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -104.328333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.328333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.342997 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.574 local terms energy: -35.931955 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -6.776 flat angles C4'-P-C4' energy: -8.481 flat angles P-C4'-P energy: -6.152 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -106.239188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.239188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.245070 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -28.714 Base-Backbone interact. energy: -2.138 local terms energy: -37.486596 where: bonds (distance) C4'-P energy: -8.433 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -4.589 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -106.817229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.817229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.817229 (E_RNA) where: Base-Base interactions energy: -67.884 where: short stacking energy: -27.223 Base-Backbone interact. energy: -0.067 local terms energy: -38.866553 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.306 flat angles C4'-P-C4' energy: -9.115 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -6.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -106.053934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.053934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.145938 (E_RNA) where: Base-Base interactions energy: -73.393 where: short stacking energy: -30.913 Base-Backbone interact. energy: -0.350 local terms energy: -32.402662 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -6.692 flat angles C4'-P-C4' energy: -5.665 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -8.297 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -102.126846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.126846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.173404 (E_RNA) where: Base-Base interactions energy: -67.984 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.099 local terms energy: -34.090079 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -7.959 flat angles P-C4'-P energy: -1.976 tors. eta vs tors. theta energy: -8.405 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -97.062236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.062236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.073403 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -29.464 Base-Backbone interact. energy: 0.206 local terms energy: -30.166292 where: bonds (distance) C4'-P energy: -3.948 bonds (distance) P-C4' energy: -7.865 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -6.485 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -97.435095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.570427 (E_RNA) where: Base-Base interactions energy: -63.893 where: short stacking energy: -25.312 Base-Backbone interact. energy: -0.000 local terms energy: -33.676649 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -5.886 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -6.723 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -86.026885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.026885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.026885 (E_RNA) where: Base-Base interactions energy: -56.446 where: short stacking energy: -21.014 Base-Backbone interact. energy: -0.292 local terms energy: -29.289841 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -2.839 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -86.243718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.243718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.310292 (E_RNA) where: Base-Base interactions energy: -55.913 where: short stacking energy: -20.906 Base-Backbone interact. energy: -0.679 local terms energy: -29.718232 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -4.023 tors. eta vs tors. theta energy: -5.328 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: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -108.913791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.913791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.012352 (E_RNA) where: Base-Base interactions energy: -71.210 where: short stacking energy: -28.515 Base-Backbone interact. energy: -0.776 local terms energy: -37.026981 where: bonds (distance) C4'-P energy: -5.315 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -8.202 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -8.072 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -106.169663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.169663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169663 (E_RNA) where: Base-Base interactions energy: -73.873 where: short stacking energy: -31.055 Base-Backbone interact. energy: -0.018 local terms energy: -32.278327 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.313 flat angles P-C4'-P energy: -3.269 tors. eta vs tors. theta energy: -7.171 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -105.095433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.095433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.169391 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -30.465 Base-Backbone interact. energy: -0.001 local terms energy: -35.621971 where: bonds (distance) C4'-P energy: -5.957 bonds (distance) P-C4' energy: -9.076 flat angles C4'-P-C4' energy: -7.504 flat angles P-C4'-P energy: -5.405 tors. eta vs tors. theta energy: -7.679 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: 76 Temperature: 1.050000 Total energy: -101.226547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.226547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.247311 (E_RNA) where: Base-Base interactions energy: -67.398 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.073 local terms energy: -33.776201 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -7.364 flat angles C4'-P-C4' energy: -6.219 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -103.778412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.778412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.867277 (E_RNA) where: Base-Base interactions energy: -70.687 where: short stacking energy: -28.368 Base-Backbone interact. energy: -0.003 local terms energy: -33.176682 where: bonds (distance) C4'-P energy: -4.665 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -6.139 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -100.496578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.496578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.526288 (E_RNA) where: Base-Base interactions energy: -69.882 where: short stacking energy: -29.359 Base-Backbone interact. energy: 0.005 local terms energy: -30.649292 where: bonds (distance) C4'-P energy: -5.596 bonds (distance) P-C4' energy: -4.210 flat angles C4'-P-C4' energy: -6.849 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -96.293921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.293921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.395225 (E_RNA) where: Base-Base interactions energy: -59.596 where: short stacking energy: -26.065 Base-Backbone interact. energy: -1.212 local terms energy: -35.587328 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -7.877 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -92.294795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.294795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.400916 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -23.450 Base-Backbone interact. energy: -0.000 local terms energy: -33.410781 where: bonds (distance) C4'-P energy: -6.938 bonds (distance) P-C4' energy: -8.559 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -6.905 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -90.836477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.836477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.847715 (E_RNA) where: Base-Base interactions energy: -62.601 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.756 local terms energy: -27.490897 where: bonds (distance) C4'-P energy: -4.930 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -2.297 tors. eta vs tors. theta energy: -7.004 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -90.381813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.381813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.611765 (E_RNA) where: Base-Base interactions energy: -57.245 where: short stacking energy: -22.438 Base-Backbone interact. energy: 0.274 local terms energy: -33.640284 where: bonds (distance) C4'-P energy: -6.711 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -5.300 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -8.074 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: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -109.961677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.961677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.035276 (E_RNA) where: Base-Base interactions energy: -70.310 where: short stacking energy: -27.191 Base-Backbone interact. energy: -1.290 local terms energy: -38.435152 where: bonds (distance) C4'-P energy: -7.550 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -6.141 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -107.508651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508651 (E_RNA) where: Base-Base interactions energy: -75.672 where: short stacking energy: -31.274 Base-Backbone interact. energy: -0.000 local terms energy: -31.836805 where: bonds (distance) C4'-P energy: -9.021 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -7.393 flat angles P-C4'-P energy: -1.173 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -104.335030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.541740 (E_RNA) where: Base-Base interactions energy: -69.898 where: short stacking energy: -31.246 Base-Backbone interact. energy: -0.000 local terms energy: -34.644042 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.777 flat angles C4'-P-C4' energy: -4.255 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -107.409608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.411743 (E_RNA) where: Base-Base interactions energy: -69.428 where: short stacking energy: -30.144 Base-Backbone interact. energy: -1.796 local terms energy: -36.187956 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -6.952 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -106.523139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.523139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.523139 (E_RNA) where: Base-Base interactions energy: -73.441 where: short stacking energy: -30.928 Base-Backbone interact. energy: -0.180 local terms energy: -32.902228 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.507 flat angles P-C4'-P energy: -3.889 tors. eta vs tors. theta energy: -7.738 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.150000 Total energy: -99.555994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.555994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.555994 (E_RNA) where: Base-Base interactions energy: -63.404 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.097 local terms energy: -36.055604 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.430 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -5.209 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: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -95.789199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.789199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.852490 (E_RNA) where: Base-Base interactions energy: -60.910 where: short stacking energy: -23.158 Base-Backbone interact. energy: -0.918 local terms energy: -34.024707 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -4.922 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -89.787173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.787173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.854814 (E_RNA) where: Base-Base interactions energy: -59.290 where: short stacking energy: -23.137 Base-Backbone interact. energy: -0.551 local terms energy: -30.014034 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -6.783 flat angles P-C4'-P energy: -3.531 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -93.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.793370 (E_RNA) where: Base-Base interactions energy: -64.356 where: short stacking energy: -25.108 Base-Backbone interact. energy: -0.000 local terms energy: -29.436973 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -6.665 flat angles C4'-P-C4' energy: -3.888 flat angles P-C4'-P energy: -4.886 tors. eta vs tors. theta energy: -7.833 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: 77 Temperature: 1.350000 Total energy: -90.180854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.180854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.229186 (E_RNA) where: Base-Base interactions energy: -53.429 where: short stacking energy: -19.257 Base-Backbone interact. energy: -0.440 local terms energy: -36.360118 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -7.638 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -6.205 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: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -105.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.326723 (E_RNA) where: Base-Base interactions energy: -69.896 where: short stacking energy: -28.965 Base-Backbone interact. energy: -0.239 local terms energy: -35.191105 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.778 flat angles P-C4'-P energy: -5.608 tors. eta vs tors. theta energy: -6.105 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: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -105.156600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.156600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.160592 (E_RNA) where: Base-Base interactions energy: -70.886 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.002 local terms energy: -34.272404 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.389 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -4.260 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -108.407577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.407577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549480 (E_RNA) where: Base-Base interactions energy: -68.582 where: short stacking energy: -28.257 Base-Backbone interact. energy: -0.950 local terms energy: -39.017243 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -9.249 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -105.130590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.130590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.159380 (E_RNA) where: Base-Base interactions energy: -67.835 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.038 local terms energy: -37.285896 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -104.835832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.835832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.835832 (E_RNA) where: Base-Base interactions energy: -68.486 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.876 local terms energy: -35.473526 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -5.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -104.752958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.752958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.809188 (E_RNA) where: Base-Base interactions energy: -71.500 where: short stacking energy: -32.034 Base-Backbone interact. energy: -0.148 local terms energy: -33.161679 where: bonds (distance) C4'-P energy: -8.743 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -6.070 flat angles P-C4'-P energy: -4.064 tors. eta vs tors. theta energy: -6.504 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: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -99.233234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.233234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303619 (E_RNA) where: Base-Base interactions energy: -65.364 where: short stacking energy: -26.973 Base-Backbone interact. energy: -0.003 local terms energy: -33.936552 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -4.639 tors. eta vs tors. theta energy: -6.406 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: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -98.007591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.007591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.067869 (E_RNA) where: Base-Base interactions energy: -60.861 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.001 local terms energy: -37.206477 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -93.389221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.389221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.420981 (E_RNA) where: Base-Base interactions energy: -62.650 where: short stacking energy: -24.422 Base-Backbone interact. energy: -0.075 local terms energy: -30.696562 where: bonds (distance) C4'-P energy: -5.891 bonds (distance) P-C4' energy: -6.392 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -6.848 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: 78 Temperature: 1.350000 Total energy: -97.507072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.507072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.621768 (E_RNA) where: Base-Base interactions energy: -64.533 where: short stacking energy: -24.627 Base-Backbone interact. energy: -0.212 local terms energy: -32.876582 where: bonds (distance) C4'-P energy: -5.597 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -7.117 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: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -109.132729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.132729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.132729 (E_RNA) where: Base-Base interactions energy: -71.579 where: short stacking energy: -29.953 Base-Backbone interact. energy: -0.151 local terms energy: -37.401785 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -8.659 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -105.981196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.981196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.981196 (E_RNA) where: Base-Base interactions energy: -70.586 where: short stacking energy: -29.767 Base-Backbone interact. energy: -0.013 local terms energy: -35.381692 where: bonds (distance) C4'-P energy: -5.598 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -9.179 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -104.788030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.788030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.950568 (E_RNA) where: Base-Base interactions energy: -70.192 where: short stacking energy: -27.194 Base-Backbone interact. energy: -1.141 local terms energy: -33.617623 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -4.635 tors. eta vs tors. theta energy: -7.852 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -102.185433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.185433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.326296 (E_RNA) where: Base-Base interactions energy: -69.051 where: short stacking energy: -32.578 Base-Backbone interact. energy: -1.209 local terms energy: -32.066496 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -3.251 tors. eta vs tors. theta energy: -7.228 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -104.276173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.276173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.290558 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -29.787 Base-Backbone interact. energy: -0.306 local terms energy: -34.898775 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -7.932 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -97.586718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.586718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.790224 (E_RNA) where: Base-Base interactions energy: -63.946 where: short stacking energy: -23.493 Base-Backbone interact. energy: -0.928 local terms energy: -32.916225 where: bonds (distance) C4'-P energy: -5.953 bonds (distance) P-C4' energy: -7.075 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -102.066092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.066092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.066092 (E_RNA) where: Base-Base interactions energy: -66.593 where: short stacking energy: -25.330 Base-Backbone interact. energy: -1.158 local terms energy: -34.315021 where: bonds (distance) C4'-P energy: -7.307 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.300 flat angles P-C4'-P energy: -3.887 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -95.606991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.606991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.631305 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.017 local terms energy: -31.780676 where: bonds (distance) C4'-P energy: -3.994 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.170 flat angles P-C4'-P energy: -3.020 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -94.249393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.249393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.331121 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -22.357 Base-Backbone interact. energy: -0.764 local terms energy: -37.826575 where: bonds (distance) C4'-P energy: -7.199 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.604 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -5.458 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -97.703469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.703469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.703469 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -28.482 Base-Backbone interact. energy: -0.002 local terms energy: -31.611885 where: bonds (distance) C4'-P energy: -6.429 bonds (distance) P-C4' energy: -4.639 flat angles C4'-P-C4' energy: -9.161 flat angles P-C4'-P energy: -5.874 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -107.323375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.332450 (E_RNA) where: Base-Base interactions energy: -71.476 where: short stacking energy: -30.377 Base-Backbone interact. energy: -0.000 local terms energy: -35.856472 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -107.232567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.232567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310378 (E_RNA) where: Base-Base interactions energy: -70.272 where: short stacking energy: -31.162 Base-Backbone interact. energy: -0.010 local terms energy: -37.028056 where: bonds (distance) C4'-P energy: -7.430 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.856 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -100.768894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.768894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.859350 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -24.601 Base-Backbone interact. energy: -0.152 local terms energy: -35.488991 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -7.593 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -6.111 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -100.353500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.377080 (E_RNA) where: Base-Base interactions energy: -66.790 where: short stacking energy: -27.704 Base-Backbone interact. energy: -1.185 local terms energy: -32.401989 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.849 flat angles C4'-P-C4' energy: -6.454 flat angles P-C4'-P energy: -4.219 tors. eta vs tors. theta energy: -7.115 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: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -98.774727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.774727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.877714 (E_RNA) where: Base-Base interactions energy: -62.967 where: short stacking energy: -31.169 Base-Backbone interact. energy: -0.846 local terms energy: -35.064599 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -5.066 tors. eta vs tors. theta energy: -8.353 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -98.377367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.377367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.485308 (E_RNA) where: Base-Base interactions energy: -68.114 where: short stacking energy: -26.231 Base-Backbone interact. energy: -0.004 local terms energy: -30.366552 where: bonds (distance) C4'-P energy: -5.900 bonds (distance) P-C4' energy: -6.868 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -6.806 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -95.511295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.511295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.544339 (E_RNA) where: Base-Base interactions energy: -63.859 where: short stacking energy: -26.607 Base-Backbone interact. energy: -0.046 local terms energy: -31.639684 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -7.876 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -96.984269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.984269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.021587 (E_RNA) where: Base-Base interactions energy: -63.949 where: short stacking energy: -23.776 Base-Backbone interact. energy: -0.072 local terms energy: -33.000448 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -5.229 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -96.955600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.955600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.002219 (E_RNA) where: Base-Base interactions energy: -67.004 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.004 local terms energy: -29.994286 where: bonds (distance) C4'-P energy: -2.968 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -2.890 tors. eta vs tors. theta energy: -9.086 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -87.740704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.740704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.985122 (E_RNA) where: Base-Base interactions energy: -55.999 where: short stacking energy: -22.296 Base-Backbone interact. energy: -0.836 local terms energy: -31.149845 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -6.684 flat angles P-C4'-P energy: -4.392 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -108.200167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.251249 (E_RNA) where: Base-Base interactions energy: -69.400 where: short stacking energy: -30.470 Base-Backbone interact. energy: -1.062 local terms energy: -37.788549 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -105.048370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.048370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.069663 (E_RNA) where: Base-Base interactions energy: -70.247 where: short stacking energy: -30.433 Base-Backbone interact. energy: -1.336 local terms energy: -33.486168 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.530 flat angles C4'-P-C4' energy: -5.490 flat angles P-C4'-P energy: -3.553 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -101.368756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.368756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.369076 (E_RNA) where: Base-Base interactions energy: -66.997 where: short stacking energy: -25.538 Base-Backbone interact. energy: -0.002 local terms energy: -34.370826 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.119 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -6.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -106.525448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.537127 (E_RNA) where: Base-Base interactions energy: -72.082 where: short stacking energy: -30.433 Base-Backbone interact. energy: -0.558 local terms energy: -33.897537 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.170 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -6.849 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: 81 Temperature: 1.100000 Total energy: -101.967522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.967522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.136525 (E_RNA) where: Base-Base interactions energy: -70.288 where: short stacking energy: -27.094 Base-Backbone interact. energy: -0.272 local terms energy: -31.575876 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -4.277 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -100.731621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.731621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.731621 (E_RNA) where: Base-Base interactions energy: -67.510 where: short stacking energy: -27.626 Base-Backbone interact. energy: -1.037 local terms energy: -32.185539 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -5.512 flat angles C4'-P-C4' energy: -5.535 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -94.922324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.922324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.975178 (E_RNA) where: Base-Base interactions energy: -64.999 where: short stacking energy: -25.883 Base-Backbone interact. energy: -0.298 local terms energy: -29.678505 where: bonds (distance) C4'-P energy: -7.112 bonds (distance) P-C4' energy: -4.886 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -93.882402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.882402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.957831 (E_RNA) where: Base-Base interactions energy: -62.752 where: short stacking energy: -26.009 Base-Backbone interact. energy: -0.094 local terms energy: -31.110961 where: bonds (distance) C4'-P energy: -6.532 bonds (distance) P-C4' energy: -9.314 flat angles C4'-P-C4' energy: -8.432 flat angles P-C4'-P energy: -1.458 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -94.293112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.293112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.320315 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -20.455 Base-Backbone interact. energy: -1.510 local terms energy: -34.717383 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -6.016 flat angles C4'-P-C4' energy: -9.271 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -5.927 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -97.505856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.505856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.521416 (E_RNA) where: Base-Base interactions energy: -64.119 where: short stacking energy: -27.894 Base-Backbone interact. energy: -1.248 local terms energy: -32.154168 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -8.858 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -1.893 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -105.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.386888 (E_RNA) where: Base-Base interactions energy: -66.870 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.005 local terms energy: -38.512163 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.741 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -7.421 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -106.432339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.432339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432339 (E_RNA) where: Base-Base interactions energy: -71.066 where: short stacking energy: -25.972 Base-Backbone interact. energy: -0.957 local terms energy: -34.409690 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -5.776 flat angles P-C4'-P energy: -5.005 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: 3, replica: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -101.635814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.635814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.635814 (E_RNA) where: Base-Base interactions energy: -67.063 where: short stacking energy: -27.734 Base-Backbone interact. energy: -0.520 local terms energy: -34.052652 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.377 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -102.235910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.235910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.239872 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -27.159 Base-Backbone interact. energy: -0.334 local terms energy: -34.465407 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -5.095 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -8.333 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -105.097894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.097894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.097894 (E_RNA) where: Base-Base interactions energy: -69.044 where: short stacking energy: -28.586 Base-Backbone interact. energy: -1.013 local terms energy: -35.040604 where: bonds (distance) C4'-P energy: -7.320 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -97.920101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.920101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.931745 (E_RNA) where: Base-Base interactions energy: -62.863 where: short stacking energy: -22.391 Base-Backbone interact. energy: 0.114 local terms energy: -35.182715 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -4.934 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -8.573 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: 82 Temperature: 1.200000 Total energy: -102.516290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.516290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.532182 (E_RNA) where: Base-Base interactions energy: -65.123 where: short stacking energy: -24.788 Base-Backbone interact. energy: -2.522 local terms energy: -34.887109 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.457 flat angles P-C4'-P energy: -5.234 tors. eta vs tors. theta energy: -4.708 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: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -97.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.711169 (E_RNA) where: Base-Base interactions energy: -63.441 where: short stacking energy: -23.255 Base-Backbone interact. energy: -0.181 local terms energy: -34.089089 where: bonds (distance) C4'-P energy: -6.860 bonds (distance) P-C4' energy: -8.044 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -94.784274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.784274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.864657 (E_RNA) where: Base-Base interactions energy: -60.930 where: short stacking energy: -22.206 Base-Backbone interact. energy: -0.124 local terms energy: -33.810885 where: bonds (distance) C4'-P energy: -7.783 bonds (distance) P-C4' energy: -6.734 flat angles C4'-P-C4' energy: -7.898 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -90.813286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.813286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.869942 (E_RNA) where: Base-Base interactions energy: -59.382 where: short stacking energy: -24.325 Base-Backbone interact. energy: -0.376 local terms energy: -31.111877 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -4.409 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -6.495 tors. eta vs tors. theta energy: -6.119 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -110.667538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.667538 (E_RNA) where: Base-Base interactions energy: -71.433 where: short stacking energy: -29.478 Base-Backbone interact. energy: -1.215 local terms energy: -38.018831 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -8.112 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -107.364711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.364711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.364711 (E_RNA) where: Base-Base interactions energy: -70.091 where: short stacking energy: -27.533 Base-Backbone interact. energy: -0.740 local terms energy: -36.534090 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -7.044 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -7.151 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -105.678694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.678694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.678694 (E_RNA) where: Base-Base interactions energy: -69.284 where: short stacking energy: -28.534 Base-Backbone interact. energy: -0.141 local terms energy: -36.254649 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -8.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -105.577070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.577070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.639909 (E_RNA) where: Base-Base interactions energy: -70.253 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.005 local terms energy: -35.382050 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -8.389 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -9.655 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -102.831812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.878904 (E_RNA) where: Base-Base interactions energy: -70.895 where: short stacking energy: -30.206 Base-Backbone interact. energy: -0.326 local terms energy: -31.657755 where: bonds (distance) C4'-P energy: -4.430 bonds (distance) P-C4' energy: -8.128 flat angles C4'-P-C4' energy: -5.792 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -8.298 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: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -99.097208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.097208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.167290 (E_RNA) where: Base-Base interactions energy: -68.740 where: short stacking energy: -24.234 Base-Backbone interact. energy: 0.946 local terms energy: -31.372601 where: bonds (distance) C4'-P energy: -7.426 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -4.809 flat angles P-C4'-P energy: -3.375 tors. eta vs tors. theta energy: -6.414 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: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -99.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.110793 (E_RNA) where: Base-Base interactions energy: -63.987 where: short stacking energy: -23.553 Base-Backbone interact. energy: -0.577 local terms energy: -34.546571 where: bonds (distance) C4'-P energy: -4.624 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -5.621 tors. eta vs tors. theta energy: -7.507 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -95.877167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.877167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.964607 (E_RNA) where: Base-Base interactions energy: -64.982 where: short stacking energy: -20.614 Base-Backbone interact. energy: -0.003 local terms energy: -30.979860 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -5.639 flat angles C4'-P-C4' energy: -6.103 flat angles P-C4'-P energy: -5.168 tors. eta vs tors. theta energy: -6.456 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -90.068685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.068685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.144265 (E_RNA) where: Base-Base interactions energy: -66.277 where: short stacking energy: -27.635 Base-Backbone interact. energy: -0.002 local terms energy: -23.864538 where: bonds (distance) C4'-P energy: -5.246 bonds (distance) P-C4' energy: -5.061 flat angles C4'-P-C4' energy: -4.978 flat angles P-C4'-P energy: -2.153 tors. eta vs tors. theta energy: -6.427 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -88.505948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.505948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.505948 (E_RNA) where: Base-Base interactions energy: -57.445 where: short stacking energy: -23.541 Base-Backbone interact. energy: -0.380 local terms energy: -30.681370 where: bonds (distance) C4'-P energy: -5.850 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -6.854 flat angles P-C4'-P energy: -2.957 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -109.866744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.866744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.866744 (E_RNA) where: Base-Base interactions energy: -72.116 where: short stacking energy: -28.309 Base-Backbone interact. energy: -0.096 local terms energy: -37.654389 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.339 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -106.810693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.810693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.810693 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -28.566 Base-Backbone interact. energy: -0.341 local terms energy: -33.320213 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (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: -105.519430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.519430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.519430 (E_RNA) where: Base-Base interactions energy: -69.853 where: short stacking energy: -27.754 Base-Backbone interact. energy: -1.090 local terms energy: -34.575852 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.576 flat angles C4'-P-C4' energy: -7.101 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -6.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -106.282027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.282027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.386660 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -27.332 Base-Backbone interact. energy: 0.090 local terms energy: -40.534658 where: bonds (distance) C4'-P energy: -8.250 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -9.263 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -96.833774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.862056 (E_RNA) where: Base-Base interactions energy: -66.537 where: short stacking energy: -23.790 Base-Backbone interact. energy: -0.073 local terms energy: -30.252694 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -2.980 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -98.539740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.539740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.630068 (E_RNA) where: Base-Base interactions energy: -62.501 where: short stacking energy: -25.820 Base-Backbone interact. energy: -0.046 local terms energy: -36.083361 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -5.375 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -5.449 tors. eta vs tors. theta energy: -9.218 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -100.484784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.484784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.500162 (E_RNA) where: Base-Base interactions energy: -67.681 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.239 local terms energy: -32.579847 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -5.079 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -97.094357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.094357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117875 (E_RNA) where: Base-Base interactions energy: -64.885 where: short stacking energy: -28.810 Base-Backbone interact. energy: -0.312 local terms energy: -31.921266 where: bonds (distance) C4'-P energy: -5.352 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -3.590 tors. eta vs tors. theta energy: -7.107 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -96.308072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.308072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.308072 (E_RNA) where: Base-Base interactions energy: -62.047 where: short stacking energy: -30.295 Base-Backbone interact. energy: -0.002 local terms energy: -34.258169 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -7.910 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -99.143228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.155244 (E_RNA) where: Base-Base interactions energy: -64.460 where: short stacking energy: -28.998 Base-Backbone interact. energy: -0.728 local terms energy: -33.967861 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.106 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -6.842 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: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -108.333045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.333045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.343907 (E_RNA) where: Base-Base interactions energy: -69.482 where: short stacking energy: -27.933 Base-Backbone interact. energy: -0.765 local terms energy: -38.097060 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -8.890 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -8.443 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: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -104.033348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.033348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051010 (E_RNA) where: Base-Base interactions energy: -67.634 where: short stacking energy: -20.096 Base-Backbone interact. energy: -0.050 local terms energy: -36.367073 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -7.208 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -110.109945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.109945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.177108 (E_RNA) where: Base-Base interactions energy: -70.941 where: short stacking energy: -28.046 Base-Backbone interact. energy: -1.219 local terms energy: -38.017413 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -7.100 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: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -104.767320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.767320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.767320 (E_RNA) where: Base-Base interactions energy: -73.347 where: short stacking energy: -32.377 Base-Backbone interact. energy: -0.007 local terms energy: -31.413431 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.706 flat angles C4'-P-C4' energy: -8.287 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -2.880 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: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -101.404063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.404063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.404063 (E_RNA) where: Base-Base interactions energy: -67.707 where: short stacking energy: -29.751 Base-Backbone interact. energy: -0.043 local terms energy: -33.653572 where: bonds (distance) C4'-P energy: -6.363 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -1.843 tors. eta vs tors. theta energy: -9.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -99.814551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.814551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.871823 (E_RNA) where: Base-Base interactions energy: -63.197 where: short stacking energy: -30.246 Base-Backbone interact. energy: -0.459 local terms energy: -36.216468 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -9.284 flat angles P-C4'-P energy: -3.951 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -100.537956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.537956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.597490 (E_RNA) where: Base-Base interactions energy: -63.937 where: short stacking energy: -26.737 Base-Backbone interact. energy: -0.983 local terms energy: -35.677514 where: bonds (distance) C4'-P energy: -7.754 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -7.397 flat angles P-C4'-P energy: -4.179 tors. eta vs tors. theta energy: -7.576 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: 85 Temperature: 1.250000 Total energy: -94.415295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.415295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.429527 (E_RNA) where: Base-Base interactions energy: -62.684 where: short stacking energy: -31.428 Base-Backbone interact. energy: -0.005 local terms energy: -31.740779 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -5.191 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -6.618 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: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -89.868141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.868141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.887890 (E_RNA) where: Base-Base interactions energy: -58.040 where: short stacking energy: -20.355 Base-Backbone interact. energy: -0.248 local terms energy: -31.600373 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -2.894 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -6.691 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: 85 Temperature: 1.350000 Total energy: -91.956166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.956166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.991749 (E_RNA) where: Base-Base interactions energy: -63.044 where: short stacking energy: -24.902 Base-Backbone interact. energy: 0.565 local terms energy: -29.512652 where: bonds (distance) C4'-P energy: -2.926 bonds (distance) P-C4' energy: -6.579 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -110.138266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.138266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.149749 (E_RNA) where: Base-Base interactions energy: -72.595 where: short stacking energy: -32.068 Base-Backbone interact. energy: -1.184 local terms energy: -36.370325 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -6.951 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: 86 Temperature: 0.950000 Total energy: -105.880468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.880468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.908590 (E_RNA) where: Base-Base interactions energy: -71.167 where: short stacking energy: -31.465 Base-Backbone interact. energy: -0.533 local terms energy: -34.209068 where: bonds (distance) C4'-P energy: -7.144 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -6.822 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -8.262 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -103.015173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.015173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.019150 (E_RNA) where: Base-Base interactions energy: -66.546 where: short stacking energy: -23.951 Base-Backbone interact. energy: -0.722 local terms energy: -35.751418 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.437 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -102.759789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.759789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.893611 (E_RNA) where: Base-Base interactions energy: -68.634 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.180 local terms energy: -34.079904 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.533 flat angles P-C4'-P energy: -2.639 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -102.364076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.364076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.364076 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -27.106 Base-Backbone interact. energy: -0.164 local terms energy: -32.354885 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.159 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -7.522 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -102.837931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.837931 (E_RNA) where: Base-Base interactions energy: -66.700 where: short stacking energy: -23.571 Base-Backbone interact. energy: -0.535 local terms energy: -35.603257 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -6.229 flat angles P-C4'-P energy: -5.176 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -99.944716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.944716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.947617 (E_RNA) where: Base-Base interactions energy: -62.467 where: short stacking energy: -28.592 Base-Backbone interact. energy: -1.627 local terms energy: -35.853726 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -5.705 tors. eta vs tors. theta energy: -6.857 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -92.373231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.373231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.389896 (E_RNA) where: Base-Base interactions energy: -61.909 where: short stacking energy: -22.526 Base-Backbone interact. energy: -0.390 local terms energy: -30.091180 where: bonds (distance) C4'-P energy: -5.091 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -6.894 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -6.484 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -94.988615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.988615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.028099 (E_RNA) where: Base-Base interactions energy: -60.858 where: short stacking energy: -22.166 Base-Backbone interact. energy: -1.283 local terms energy: -32.887436 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -7.236 flat angles P-C4'-P energy: -4.553 tors. eta vs tors. theta energy: -5.561 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -94.962057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.962057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.962057 (E_RNA) where: Base-Base interactions energy: -63.022 where: short stacking energy: -27.434 Base-Backbone interact. energy: -0.002 local terms energy: -31.937424 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -6.051 flat angles C4'-P-C4' energy: -8.549 flat angles P-C4'-P energy: -2.840 tors. eta vs tors. theta energy: -6.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -111.318082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.318082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.318082 (E_RNA) where: Base-Base interactions energy: -73.013 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.498 local terms energy: -37.807062 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -3.257 tors. eta vs tors. theta energy: -9.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -106.369873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.369873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.440172 (E_RNA) where: Base-Base interactions energy: -73.783 where: short stacking energy: -30.041 Base-Backbone interact. energy: -0.360 local terms energy: -32.297538 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -6.978 flat angles C4'-P-C4' energy: -9.467 flat angles P-C4'-P energy: -1.947 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -106.963581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.963581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.044964 (E_RNA) where: Base-Base interactions energy: -68.980 where: short stacking energy: -30.195 Base-Backbone interact. energy: -0.070 local terms energy: -37.994819 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -101.203943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.203943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.278998 (E_RNA) where: Base-Base interactions energy: -68.271 where: short stacking energy: -26.826 Base-Backbone interact. energy: -0.564 local terms energy: -32.443469 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -5.953 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -7.037 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -104.735147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.735147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735147 (E_RNA) where: Base-Base interactions energy: -69.020 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.364 local terms energy: -35.351890 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -5.196 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.150000 Total energy: -97.694339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.694339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.694339 (E_RNA) where: Base-Base interactions energy: -62.771 where: short stacking energy: -27.329 Base-Backbone interact. energy: -0.005 local terms energy: -34.917666 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -8.829 flat angles P-C4'-P energy: -5.213 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -106.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.186550 (E_RNA) where: Base-Base interactions energy: -68.917 where: short stacking energy: -27.696 Base-Backbone interact. energy: -0.973 local terms energy: -36.296459 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -8.808 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -93.241384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.241384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.281573 (E_RNA) where: Base-Base interactions energy: -64.611 where: short stacking energy: -28.040 Base-Backbone interact. energy: 0.966 local terms energy: -29.636658 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -5.719 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -6.342 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: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -94.812132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.812132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.175941 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.286 local terms energy: -32.750905 where: bonds (distance) C4'-P energy: -4.080 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -9.237 flat angles P-C4'-P energy: -1.333 tors. eta vs tors. theta energy: -9.206 Dist. restrs. and SS energy: 0.364 (S_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: 87 Temperature: 1.350000 Total energy: -89.939784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.939784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.993411 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -26.008 Base-Backbone interact. energy: -0.513 local terms energy: -24.879412 where: bonds (distance) C4'-P energy: -4.409 bonds (distance) P-C4' energy: -7.947 flat angles C4'-P-C4' energy: -6.048 flat angles P-C4'-P energy: 0.125 tors. eta vs tors. theta energy: -6.602 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -104.735718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.735718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.735718 (E_RNA) where: Base-Base interactions energy: -73.012 where: short stacking energy: -30.522 Base-Backbone interact. energy: -1.565 local terms energy: -30.158013 where: bonds (distance) C4'-P energy: -4.890 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -6.992 flat angles P-C4'-P energy: -3.708 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 0.000 (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: 88 Temperature: 0.950000 Total energy: -102.512177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.512177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.584899 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -25.371 Base-Backbone interact. energy: -1.058 local terms energy: -36.646787 where: bonds (distance) C4'-P energy: -4.905 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -105.755654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.755654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.755654 (E_RNA) where: Base-Base interactions energy: -70.840 where: short stacking energy: -28.818 Base-Backbone interact. energy: -0.000 local terms energy: -34.916107 where: bonds (distance) C4'-P energy: -6.511 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -2.385 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -106.486222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.486222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.486222 (E_RNA) where: Base-Base interactions energy: -70.025 where: short stacking energy: -27.567 Base-Backbone interact. energy: -0.010 local terms energy: -36.450584 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -9.588 flat angles C4'-P-C4' energy: -6.448 flat angles P-C4'-P energy: -4.576 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -102.695306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.695306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.700673 (E_RNA) where: Base-Base interactions energy: -70.716 where: short stacking energy: -29.383 Base-Backbone interact. energy: -0.000 local terms energy: -31.984217 where: bonds (distance) C4'-P energy: -6.247 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -4.188 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -103.478356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.584688 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.581 local terms energy: -33.594960 where: bonds (distance) C4'-P energy: -6.254 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -7.328 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -100.547219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.547219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.558750 (E_RNA) where: Base-Base interactions energy: -64.253 where: short stacking energy: -25.084 Base-Backbone interact. energy: -0.021 local terms energy: -36.284995 where: bonds (distance) C4'-P energy: -8.279 bonds (distance) P-C4' energy: -7.488 flat angles C4'-P-C4' energy: -7.867 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.305 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: 88 Temperature: 1.250000 Total energy: -97.614748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.614748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614748 (E_RNA) where: Base-Base interactions energy: -62.871 where: short stacking energy: -27.257 Base-Backbone interact. energy: -0.306 local terms energy: -34.437524 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -7.893 flat angles P-C4'-P energy: -1.920 tors. eta vs tors. theta energy: -7.672 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: 88 Temperature: 1.300000 Total energy: -93.729513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.729513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.740610 (E_RNA) where: Base-Base interactions energy: -64.883 where: short stacking energy: -26.469 Base-Backbone interact. energy: -0.037 local terms energy: -28.821087 where: bonds (distance) C4'-P energy: -5.199 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -6.398 flat angles P-C4'-P energy: -2.821 tors. eta vs tors. theta energy: -6.153 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: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -77.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.895818 (E_RNA) where: Base-Base interactions energy: -53.912 where: short stacking energy: -22.326 Base-Backbone interact. energy: -0.031 local terms energy: -23.952921 where: bonds (distance) C4'-P energy: -3.199 bonds (distance) P-C4' energy: -7.883 flat angles C4'-P-C4' energy: -1.799 flat angles P-C4'-P energy: -4.715 tors. eta vs tors. theta energy: -6.357 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -106.514247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.514247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.529069 (E_RNA) where: Base-Base interactions energy: -72.853 where: short stacking energy: -31.065 Base-Backbone interact. energy: -0.021 local terms energy: -33.654533 where: bonds (distance) C4'-P energy: -7.319 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -3.440 tors. eta vs tors. theta energy: -5.456 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -108.625682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.625682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.648530 (E_RNA) where: Base-Base interactions energy: -71.497 where: short stacking energy: -28.703 Base-Backbone interact. energy: -1.037 local terms energy: -36.114145 where: bonds (distance) C4'-P energy: -7.606 bonds (distance) P-C4' energy: -6.705 flat angles C4'-P-C4' energy: -6.851 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -8.165 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: 89 Temperature: 1.000000 Total energy: -104.108307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.108307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.108307 (E_RNA) where: Base-Base interactions energy: -68.102 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.079 local terms energy: -35.927000 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -5.054 flat angles C4'-P-C4' energy: -8.903 flat angles P-C4'-P energy: -6.636 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: 4, replica: 2 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -103.767807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.767807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.812439 (E_RNA) where: Base-Base interactions energy: -67.440 where: short stacking energy: -29.654 Base-Backbone interact. energy: -1.357 local terms energy: -35.015580 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -95.574664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.574664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.607134 (E_RNA) where: Base-Base interactions energy: -61.377 where: short stacking energy: -25.804 Base-Backbone interact. energy: -0.002 local terms energy: -34.228127 where: bonds (distance) C4'-P energy: -8.672 bonds (distance) P-C4' energy: -8.336 flat angles C4'-P-C4' energy: -6.497 flat angles P-C4'-P energy: -4.363 tors. eta vs tors. theta energy: -6.359 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -99.701824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.701824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.740358 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -27.876 Base-Backbone interact. energy: -0.008 local terms energy: -28.115567 where: bonds (distance) C4'-P energy: -7.948 bonds (distance) P-C4' energy: -3.438 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -1.652 tors. eta vs tors. theta energy: -7.451 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -94.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.895645 (E_RNA) where: Base-Base interactions energy: -60.602 where: short stacking energy: -23.925 Base-Backbone interact. energy: -0.042 local terms energy: -34.251569 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -6.839 Dist. restrs. and SS energy: 0.000 (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: 89 Temperature: 1.250000 Total energy: -83.741926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.741926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.256159 (E_RNA) where: Base-Base interactions energy: -53.165 where: short stacking energy: -24.740 Base-Backbone interact. energy: -0.001 local terms energy: -33.090797 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -4.977 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: 2.514 (S_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: -93.573153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.573153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.593019 (E_RNA) where: Base-Base interactions energy: -65.422 where: short stacking energy: -26.749 Base-Backbone interact. energy: -0.000 local terms energy: -28.170892 where: bonds (distance) C4'-P energy: -3.221 bonds (distance) P-C4' energy: -7.699 flat angles C4'-P-C4' energy: -6.213 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -5.398 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: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -88.806152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.806152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.857807 (E_RNA) where: Base-Base interactions energy: -61.029 where: short stacking energy: -21.850 Base-Backbone interact. energy: -0.258 local terms energy: -27.570851 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -6.062 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -106.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.339430 (E_RNA) where: Base-Base interactions energy: -69.568 where: short stacking energy: -28.855 Base-Backbone interact. energy: -0.581 local terms energy: -36.190338 where: bonds (distance) C4'-P energy: -7.078 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -5.528 tors. eta vs tors. theta energy: -6.877 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -106.783332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.783332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.783332 (E_RNA) where: Base-Base interactions energy: -67.807 where: short stacking energy: -30.521 Base-Backbone interact. energy: -0.649 local terms energy: -38.327082 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -103.653894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.653894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.653894 (E_RNA) where: Base-Base interactions energy: -70.344 where: short stacking energy: -28.402 Base-Backbone interact. energy: -1.043 local terms energy: -32.267065 where: bonds (distance) C4'-P energy: -5.075 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -4.834 flat angles P-C4'-P energy: -6.405 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.050000 Total energy: -102.218301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.218301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.218301 (E_RNA) where: Base-Base interactions energy: -67.059 where: short stacking energy: -29.136 Base-Backbone interact. energy: -0.036 local terms energy: -35.123354 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.672 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -5.799 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -98.599463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.599463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.658092 (E_RNA) where: Base-Base interactions energy: -65.211 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.514 local terms energy: -32.932679 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -1.784 tors. eta vs tors. theta energy: -7.682 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: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -100.092631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.092631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.092631 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -28.116 Base-Backbone interact. energy: -0.466 local terms energy: -37.659523 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.200000 Total energy: -96.481922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.481922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528852 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -25.266 Base-Backbone interact. energy: -0.188 local terms energy: -30.660922 where: bonds (distance) C4'-P energy: -5.298 bonds (distance) P-C4' energy: -5.825 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -2.827 tors. eta vs tors. theta energy: -8.919 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: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -91.097541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.097541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.106234 (E_RNA) where: Base-Base interactions energy: -63.062 where: short stacking energy: -25.013 Base-Backbone interact. energy: -1.164 local terms energy: -26.880366 where: bonds (distance) C4'-P energy: -6.135 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -2.635 flat angles P-C4'-P energy: -2.609 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -94.184492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.184492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.207991 (E_RNA) where: Base-Base interactions energy: -60.586 where: short stacking energy: -27.854 Base-Backbone interact. energy: 0.481 local terms energy: -34.102251 where: bonds (distance) C4'-P energy: -6.049 bonds (distance) P-C4' energy: -6.516 flat angles C4'-P-C4' energy: -9.102 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -7.090 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -95.268064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.268064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.286828 (E_RNA) where: Base-Base interactions energy: -65.002 where: short stacking energy: -26.184 Base-Backbone interact. energy: -0.429 local terms energy: -29.856281 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -5.073 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -5.622 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -109.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.949543 (E_RNA) where: Base-Base interactions energy: -74.100 where: short stacking energy: -27.879 Base-Backbone interact. energy: -0.000 local terms energy: -35.849146 where: bonds (distance) C4'-P energy: -6.540 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -5.804 tors. eta vs tors. theta energy: -6.661 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: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -105.867095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.867095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.946098 (E_RNA) where: Base-Base interactions energy: -71.172 where: short stacking energy: -28.788 Base-Backbone interact. energy: -0.000 local terms energy: -34.774329 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -8.888 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -6.284 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -103.323926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.323926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335203 (E_RNA) where: Base-Base interactions energy: -66.868 where: short stacking energy: -26.858 Base-Backbone interact. energy: -0.602 local terms energy: -35.865605 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -3.583 tors. eta vs tors. theta energy: -6.713 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -103.273399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.273399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.440751 (E_RNA) where: Base-Base interactions energy: -70.465 where: short stacking energy: -30.258 Base-Backbone interact. energy: -0.155 local terms energy: -32.821113 where: bonds (distance) C4'-P energy: -6.930 bonds (distance) P-C4' energy: -8.218 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -3.322 tors. eta vs tors. theta energy: -7.555 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -101.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238486 (E_RNA) where: Base-Base interactions energy: -66.033 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.574 local terms energy: -34.631979 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -5.276 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -6.558 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -105.606584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.606584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.767309 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -27.662 Base-Backbone interact. energy: -0.481 local terms energy: -35.371165 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.366 flat angles P-C4'-P energy: -4.151 tors. eta vs tors. theta energy: -7.740 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -85.966736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.966736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.445445 (E_RNA) where: Base-Base interactions energy: -56.725 where: short stacking energy: -24.642 Base-Backbone interact. energy: -0.003 local terms energy: -29.717800 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.150 flat angles P-C4'-P energy: -4.476 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.479 (S_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: 91 Temperature: 1.250000 Total energy: -97.363423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.363423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.363423 (E_RNA) where: Base-Base interactions energy: -65.550 where: short stacking energy: -26.912 Base-Backbone interact. energy: -0.323 local terms energy: -31.490236 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.630 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -4.927 Dist. restrs. and SS energy: 0.000 (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: 91 Temperature: 1.300000 Total energy: -91.820748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.820748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.820748 (E_RNA) where: Base-Base interactions energy: -62.744 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.570 local terms energy: -28.506791 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -6.837 flat angles C4'-P-C4' energy: -4.015 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -3.788 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -93.605066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.605066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.818182 (E_RNA) where: Base-Base interactions energy: -60.773 where: short stacking energy: -26.428 Base-Backbone interact. energy: 0.813 local terms energy: -33.858505 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -5.050 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -108.371486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371486 (E_RNA) where: Base-Base interactions energy: -71.299 where: short stacking energy: -28.012 Base-Backbone interact. energy: -0.445 local terms energy: -36.627619 where: bonds (distance) C4'-P energy: -6.512 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -9.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -107.862734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.862734 (E_RNA) where: Base-Base interactions energy: -69.946 where: short stacking energy: -27.011 Base-Backbone interact. energy: -1.468 local terms energy: -36.448616 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -6.648 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -7.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -106.739754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.739754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809307 (E_RNA) where: Base-Base interactions energy: -71.546 where: short stacking energy: -29.830 Base-Backbone interact. energy: -0.248 local terms energy: -35.015308 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.602 flat angles P-C4'-P energy: -3.084 tors. eta vs tors. theta energy: -7.318 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: 4, replica: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -105.004413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.237612 (E_RNA) where: Base-Base interactions energy: -68.233 where: short stacking energy: -29.117 Base-Backbone interact. energy: -1.316 local terms energy: -35.689065 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -4.631 tors. eta vs tors. theta energy: -7.552 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -100.827996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.827996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.827996 (E_RNA) where: Base-Base interactions energy: -68.457 where: short stacking energy: -27.832 Base-Backbone interact. energy: -0.012 local terms energy: -32.359224 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.484 flat angles C4'-P-C4' energy: -8.042 flat angles P-C4'-P energy: -2.665 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -96.447052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.447052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.448400 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.001 local terms energy: -33.736172 where: bonds (distance) C4'-P energy: -5.038 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -5.735 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -7.897 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -97.720296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.720296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.728017 (E_RNA) where: Base-Base interactions energy: -64.147 where: short stacking energy: -24.036 Base-Backbone interact. energy: -0.031 local terms energy: -33.550474 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -5.518 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: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -97.583491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.583491 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.044 local terms energy: -31.866243 where: bonds (distance) C4'-P energy: -5.249 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -7.268 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -5.550 Dist. restrs. and SS energy: 0.000 (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: 92 Temperature: 1.300000 Total energy: -100.483817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.483817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.494678 (E_RNA) where: Base-Base interactions energy: -63.680 where: short stacking energy: -24.242 Base-Backbone interact. energy: -0.946 local terms energy: -35.868390 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -7.757 flat angles C4'-P-C4' energy: -6.914 flat angles P-C4'-P energy: -4.420 tors. eta vs tors. theta energy: -9.210 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: 92 Temperature: 1.350000 Total energy: -88.328857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.328857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.343240 (E_RNA) where: Base-Base interactions energy: -55.569 where: short stacking energy: -21.660 Base-Backbone interact. energy: -0.734 local terms energy: -32.040633 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -2.949 tors. eta vs tors. theta energy: -6.060 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.151856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.151856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.168054 (E_RNA) where: Base-Base interactions energy: -71.055 where: short stacking energy: -31.645 Base-Backbone interact. energy: -1.141 local terms energy: -35.972265 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.811 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -5.024 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -107.068046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.077400 (E_RNA) where: Base-Base interactions energy: -71.815 where: short stacking energy: -29.905 Base-Backbone interact. energy: -1.120 local terms energy: -34.141556 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.165 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -6.568 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -103.284723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.284723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.349376 (E_RNA) where: Base-Base interactions energy: -69.435 where: short stacking energy: -31.348 Base-Backbone interact. energy: -1.150 local terms energy: -32.763958 where: bonds (distance) C4'-P energy: -6.235 bonds (distance) P-C4' energy: -7.907 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -2.841 tors. eta vs tors. theta energy: -7.425 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -106.052413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.052413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.057419 (E_RNA) where: Base-Base interactions energy: -70.715 where: short stacking energy: -29.112 Base-Backbone interact. energy: 0.351 local terms energy: -35.693064 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -6.498 flat angles P-C4'-P energy: -2.876 tors. eta vs tors. theta energy: -8.903 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: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -100.309840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.309840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.309840 (E_RNA) where: Base-Base interactions energy: -66.254 where: short stacking energy: -25.386 Base-Backbone interact. energy: -1.000 local terms energy: -33.055506 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.111 flat angles P-C4'-P energy: -4.017 tors. eta vs tors. theta energy: -6.432 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: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -99.191475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.191475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.191475 (E_RNA) where: Base-Base interactions energy: -63.889 where: short stacking energy: -25.464 Base-Backbone interact. energy: -0.616 local terms energy: -34.686262 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.213 flat angles C4'-P-C4' energy: -8.688 flat angles P-C4'-P energy: -5.672 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -100.542049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.542049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.650355 (E_RNA) where: Base-Base interactions energy: -62.347 where: short stacking energy: -24.636 Base-Backbone interact. energy: -2.061 local terms energy: -36.242805 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -7.512 flat angles C4'-P-C4' energy: -7.493 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -4.888 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: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -94.874071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.874071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.905160 (E_RNA) where: Base-Base interactions energy: -64.047 where: short stacking energy: -27.015 Base-Backbone interact. energy: 0.251 local terms energy: -31.108990 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -5.286 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -4.520 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: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -87.072514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.072514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.155077 (E_RNA) where: Base-Base interactions energy: -54.954 where: short stacking energy: -20.434 Base-Backbone interact. energy: -0.019 local terms energy: -32.182236 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -2.358 tors. eta vs tors. theta energy: -4.467 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -89.289480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.289480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.396538 (E_RNA) where: Base-Base interactions energy: -61.257 where: short stacking energy: -24.535 Base-Backbone interact. energy: -0.406 local terms energy: -27.732876 where: bonds (distance) C4'-P energy: -3.563 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -5.596 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -5.165 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -110.053559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.053559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080575 (E_RNA) where: Base-Base interactions energy: -74.434 where: short stacking energy: -30.811 Base-Backbone interact. energy: -1.333 local terms energy: -34.313354 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.229 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -5.109 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -102.672561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.672561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.705362 (E_RNA) where: Base-Base interactions energy: -69.818 where: short stacking energy: -30.550 Base-Backbone interact. energy: -0.241 local terms energy: -32.646249 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.485 flat angles P-C4'-P energy: 0.375 tors. eta vs tors. theta energy: -8.335 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -108.500266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.500266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.500266 (E_RNA) where: Base-Base interactions energy: -70.642 where: short stacking energy: -29.883 Base-Backbone interact. energy: -0.857 local terms energy: -37.000632 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -4.950 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.000 (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: -101.306845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.306845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.358572 (E_RNA) where: Base-Base interactions energy: -64.159 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.486 local terms energy: -36.713919 where: bonds (distance) C4'-P energy: -7.049 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -7.925 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -5.602 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -104.307339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.307339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.367409 (E_RNA) where: Base-Base interactions energy: -69.296 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.007 local terms energy: -35.064883 where: bonds (distance) C4'-P energy: -5.881 bonds (distance) P-C4' energy: -7.426 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -7.271 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -92.977494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.977494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.999751 (E_RNA) where: Base-Base interactions energy: -61.027 where: short stacking energy: -24.711 Base-Backbone interact. energy: -0.100 local terms energy: -31.872927 where: bonds (distance) C4'-P energy: -4.169 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -5.653 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -94.971742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.971742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.990732 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -21.711 Base-Backbone interact. energy: -0.007 local terms energy: -34.301015 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -7.689 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -94.593612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.593612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686937 (E_RNA) where: Base-Base interactions energy: -65.773 where: short stacking energy: -25.629 Base-Backbone interact. energy: -0.768 local terms energy: -28.145957 where: bonds (distance) C4'-P energy: -6.590 bonds (distance) P-C4' energy: -3.861 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -3.790 tors. eta vs tors. theta energy: -5.502 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -88.949035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.949035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.016532 (E_RNA) where: Base-Base interactions energy: -57.545 where: short stacking energy: -26.391 Base-Backbone interact. energy: -0.000 local terms energy: -31.471004 where: bonds (distance) C4'-P energy: -6.094 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.522 flat angles P-C4'-P energy: -4.456 tors. eta vs tors. theta energy: -5.075 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -89.604346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.604346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.604380 (E_RNA) where: Base-Base interactions energy: -60.173 where: short stacking energy: -22.201 Base-Backbone interact. energy: -0.363 local terms energy: -29.068558 where: bonds (distance) C4'-P energy: -6.989 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.195 flat angles P-C4'-P energy: 0.472 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -107.922857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.922857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.020344 (E_RNA) where: Base-Base interactions energy: -70.305 where: short stacking energy: -25.671 Base-Backbone interact. energy: -1.074 local terms energy: -36.640829 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -5.130 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -7.635 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: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -107.549605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.549605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.561651 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -30.897 Base-Backbone interact. energy: -1.294 local terms energy: -34.447391 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -3.685 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -9.294 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: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -104.138698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.138698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.203543 (E_RNA) where: Base-Base interactions energy: -70.474 where: short stacking energy: -31.280 Base-Backbone interact. energy: -0.946 local terms energy: -32.783990 where: bonds (distance) C4'-P energy: -7.137 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -4.069 flat angles P-C4'-P energy: -5.993 tors. eta vs tors. theta energy: -6.948 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -103.513289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.513289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.697831 (E_RNA) where: Base-Base interactions energy: -70.117 where: short stacking energy: -25.800 Base-Backbone interact. energy: -0.317 local terms energy: -33.263446 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.491 flat angles P-C4'-P energy: -2.795 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -97.923994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.923994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.931026 (E_RNA) where: Base-Base interactions energy: -69.550 where: short stacking energy: -30.099 Base-Backbone interact. energy: -1.363 local terms energy: -27.018206 where: bonds (distance) C4'-P energy: -5.030 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -5.995 flat angles P-C4'-P energy: -4.227 tors. eta vs tors. theta energy: -4.927 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -98.287814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.287814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.305335 (E_RNA) where: Base-Base interactions energy: -63.755 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.516 local terms energy: -34.034572 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.135 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -2.346 tors. eta vs tors. theta energy: -7.691 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: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -97.112908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.112908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.235391 (E_RNA) where: Base-Base interactions energy: -64.992 where: short stacking energy: -25.872 Base-Backbone interact. energy: -0.999 local terms energy: -31.243668 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -8.355 flat angles C4'-P-C4' energy: -5.591 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -89.257956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.257956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.909393 (E_RNA) where: Base-Base interactions energy: -56.660 where: short stacking energy: -23.657 Base-Backbone interact. energy: -0.717 local terms energy: -32.532005 where: bonds (distance) C4'-P energy: -6.479 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -3.987 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -92.747826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.747826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.833769 (E_RNA) where: Base-Base interactions energy: -66.500 where: short stacking energy: -28.973 Base-Backbone interact. energy: -0.307 local terms energy: -26.026467 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -5.147 flat angles C4'-P-C4' energy: -6.091 flat angles P-C4'-P energy: -1.526 tors. eta vs tors. theta energy: -5.886 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: 95 Temperature: 1.350000 Total energy: -95.324543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.324543 (E_RNA) where: Base-Base interactions energy: -64.332 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.473 local terms energy: -30.519482 where: bonds (distance) C4'-P energy: -4.354 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -4.937 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -7.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -107.509015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.524446 (E_RNA) where: Base-Base interactions energy: -67.867 where: short stacking energy: -28.825 Base-Backbone interact. energy: -1.376 local terms energy: -38.282286 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -8.372 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -7.528 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -105.339663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.339663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.414240 (E_RNA) where: Base-Base interactions energy: -67.612 where: short stacking energy: -27.011 Base-Backbone interact. energy: -0.079 local terms energy: -37.723655 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.416 flat angles C4'-P-C4' energy: -9.091 flat angles P-C4'-P energy: -4.734 tors. eta vs tors. theta energy: -8.745 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: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -105.428783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.428783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.619537 (E_RNA) where: Base-Base interactions energy: -68.850 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.951 local terms energy: -35.819444 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.749 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -100.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.545645 (E_RNA) where: Base-Base interactions energy: -69.077 where: short stacking energy: -26.304 Base-Backbone interact. energy: -0.318 local terms energy: -31.150792 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.908 flat angles P-C4'-P energy: -1.783 tors. eta vs tors. theta energy: -6.491 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -104.277663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.277663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.277663 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -25.148 Base-Backbone interact. energy: -0.011 local terms energy: -38.314307 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (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: 96 Temperature: 1.150000 Total energy: -91.948799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.948799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.019123 (E_RNA) where: Base-Base interactions energy: -61.169 where: short stacking energy: -20.546 Base-Backbone interact. energy: -0.043 local terms energy: -30.807494 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.336 flat angles C4'-P-C4' energy: -5.427 flat angles P-C4'-P energy: -2.854 tors. eta vs tors. theta energy: -7.246 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: 96 Temperature: 1.200000 Total energy: -98.225187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.225187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.284759 (E_RNA) where: Base-Base interactions energy: -64.766 where: short stacking energy: -27.004 Base-Backbone interact. energy: -0.248 local terms energy: -33.270904 where: bonds (distance) C4'-P energy: -8.048 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.519 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -6.263 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -91.111283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.111283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.136896 (E_RNA) where: Base-Base interactions energy: -63.737 where: short stacking energy: -22.230 Base-Backbone interact. energy: -0.270 local terms energy: -27.129649 where: bonds (distance) C4'-P energy: -4.429 bonds (distance) P-C4' energy: -6.692 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -2.949 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -94.806336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.806336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.832964 (E_RNA) where: Base-Base interactions energy: -65.584 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.469 local terms energy: -28.779907 where: bonds (distance) C4'-P energy: -7.447 bonds (distance) P-C4' energy: -1.827 flat angles C4'-P-C4' energy: -6.733 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -70.537592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.537592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.915134 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -17.235 Base-Backbone interact. energy: 0.827 local terms energy: -26.853159 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -4.839 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.378 (S_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: 97 Temperature: 0.900000 Total energy: -106.446916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.446916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.575588 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -28.832 Base-Backbone interact. energy: -2.948 local terms energy: -36.714002 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -7.021 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -106.813843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.827962 (E_RNA) where: Base-Base interactions energy: -68.964 where: short stacking energy: -28.214 Base-Backbone interact. energy: -1.386 local terms energy: -36.477683 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -7.178 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: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -106.003293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.003293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049944 (E_RNA) where: Base-Base interactions energy: -70.721 where: short stacking energy: -27.798 Base-Backbone interact. energy: -0.250 local terms energy: -35.079141 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.228 flat angles P-C4'-P energy: -3.926 tors. eta vs tors. theta energy: -8.722 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -102.518470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.518470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.544625 (E_RNA) where: Base-Base interactions energy: -67.053 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.422 local terms energy: -35.069922 where: bonds (distance) C4'-P energy: -7.009 bonds (distance) P-C4' energy: -6.914 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -8.771 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -100.371577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.371577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.387871 (E_RNA) where: Base-Base interactions energy: -69.259 where: short stacking energy: -29.060 Base-Backbone interact. energy: -0.001 local terms energy: -31.128508 where: bonds (distance) C4'-P energy: -6.478 bonds (distance) P-C4' energy: -3.778 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -7.796 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -98.722585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.722585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.757139 (E_RNA) where: Base-Base interactions energy: -66.027 where: short stacking energy: -26.614 Base-Backbone interact. energy: -0.509 local terms energy: -32.221266 where: bonds (distance) C4'-P energy: -6.689 bonds (distance) P-C4' energy: -6.536 flat angles C4'-P-C4' energy: -6.264 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -96.567411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.567411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.567411 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -23.373 Base-Backbone interact. energy: -1.718 local terms energy: -33.199964 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.387 flat angles P-C4'-P energy: -2.054 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -99.695164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.695164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.763885 (E_RNA) where: Base-Base interactions energy: -67.265 where: short stacking energy: -26.921 Base-Backbone interact. energy: -1.043 local terms energy: -31.456386 where: bonds (distance) C4'-P energy: -5.982 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -5.586 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -6.091 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -92.027635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.027635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.343908 (E_RNA) where: Base-Base interactions energy: -61.538 where: short stacking energy: -24.903 Base-Backbone interact. energy: -0.045 local terms energy: -30.761049 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -5.153 flat angles C4'-P-C4' energy: -5.894 flat angles P-C4'-P energy: -5.939 tors. eta vs tors. theta energy: -6.519 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: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -54.950546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.950546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -57.223278 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -21.308 Base-Backbone interact. energy: -0.000 local terms energy: -19.668888 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -5.203 flat angles C4'-P-C4' energy: -1.536 flat angles P-C4'-P energy: -1.922 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 2.273 (S_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: 98 Temperature: 0.900000 Total energy: -106.068108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.068108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.094451 (E_RNA) where: Base-Base interactions energy: -67.444 where: short stacking energy: -26.891 Base-Backbone interact. energy: -1.227 local terms energy: -37.423491 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -7.521 flat angles C4'-P-C4' energy: -8.990 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -7.501 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: 6 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -110.736976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.736976 (E_RNA) where: Base-Base interactions energy: -71.009 where: short stacking energy: -30.671 Base-Backbone interact. energy: -1.887 local terms energy: -37.840553 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -5.425 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -9.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -106.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.169460 (E_RNA) where: Base-Base interactions energy: -70.399 where: short stacking energy: -26.255 Base-Backbone interact. energy: -0.158 local terms energy: -35.611958 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -7.445 flat angles P-C4'-P energy: -3.776 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -105.654036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.654036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.654036 (E_RNA) where: Base-Base interactions energy: -69.684 where: short stacking energy: -26.834 Base-Backbone interact. energy: -1.342 local terms energy: -34.627788 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -7.082 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -5.922 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -102.242241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.242241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.242241 (E_RNA) where: Base-Base interactions energy: -69.753 where: short stacking energy: -30.826 Base-Backbone interact. energy: -1.591 local terms energy: -30.897742 where: bonds (distance) C4'-P energy: -5.497 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -2.289 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -100.205297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230355 (E_RNA) where: Base-Base interactions energy: -67.158 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.941 local terms energy: -32.131226 where: bonds (distance) C4'-P energy: -4.682 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -5.841 flat angles P-C4'-P energy: -5.214 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -93.284703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.284703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.350559 (E_RNA) where: Base-Base interactions energy: -60.667 where: short stacking energy: -18.811 Base-Backbone interact. energy: -0.048 local terms energy: -32.635826 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -7.722 flat angles C4'-P-C4' energy: -7.900 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -94.180432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.180432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.254698 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -22.260 Base-Backbone interact. energy: -1.128 local terms energy: -33.171541 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -8.761 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -7.415 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -88.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.947172 (E_RNA) where: Base-Base interactions energy: -63.807 where: short stacking energy: -22.642 Base-Backbone interact. energy: -0.342 local terms energy: -24.798120 where: bonds (distance) C4'-P energy: -4.666 bonds (distance) P-C4' energy: -1.765 flat angles C4'-P-C4' energy: -8.105 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -62.402949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.402949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -66.930241 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -7.728 Base-Backbone interact. energy: -0.976 local terms energy: -22.050341 where: bonds (distance) C4'-P energy: -5.225 bonds (distance) P-C4' energy: -5.725 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.304 tors. eta vs tors. theta energy: 0.292 Dist. restrs. and SS energy: 4.527 (S_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: 99 Temperature: 0.900000 Total energy: -107.252039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.252039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.254934 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -29.093 Base-Backbone interact. energy: -1.467 local terms energy: -35.163709 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -7.023 flat angles C4'-P-C4' energy: -6.404 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -7.684 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: 6 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -105.573826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.573826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.644106 (E_RNA) where: Base-Base interactions energy: -70.038 where: short stacking energy: -29.659 Base-Backbone interact. energy: -0.032 local terms energy: -35.574299 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.558 flat angles C4'-P-C4' energy: -6.667 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -7.161 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -103.588729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.588729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.718135 (E_RNA) where: Base-Base interactions energy: -69.074 where: short stacking energy: -28.832 Base-Backbone interact. energy: 0.776 local terms energy: -35.420568 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -7.398 flat angles P-C4'-P energy: -5.039 tors. eta vs tors. theta energy: -7.666 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: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -101.567282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.567282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.578933 (E_RNA) where: Base-Base interactions energy: -64.703 where: short stacking energy: -27.941 Base-Backbone interact. energy: -0.042 local terms energy: -36.833505 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -6.663 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: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -99.723196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.723196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.805246 (E_RNA) where: Base-Base interactions energy: -65.570 where: short stacking energy: -28.460 Base-Backbone interact. energy: -0.681 local terms energy: -33.554862 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -7.455 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -99.489241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.489241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.570081 (E_RNA) where: Base-Base interactions energy: -63.102 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.005 local terms energy: -36.462979 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -102.102768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.196022 (E_RNA) where: Base-Base interactions energy: -66.858 where: short stacking energy: -27.189 Base-Backbone interact. energy: -0.269 local terms energy: -35.069948 where: bonds (distance) C4'-P energy: -6.777 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.840 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -6.001 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -93.040103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.072794 (E_RNA) where: Base-Base interactions energy: -61.766 where: short stacking energy: -22.657 Base-Backbone interact. energy: -0.008 local terms energy: -31.299459 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -3.251 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -92.209716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.209716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.276342 (E_RNA) where: Base-Base interactions energy: -57.091 where: short stacking energy: -20.184 Base-Backbone interact. energy: -0.592 local terms energy: -34.592946 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -7.318 flat angles C4'-P-C4' energy: -6.559 flat angles P-C4'-P energy: -5.198 tors. eta vs tors. theta energy: -7.379 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: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -44.633519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -44.633519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -46.723989 (E_RNA) where: Base-Base interactions energy: -18.268 where: short stacking energy: -10.789 Base-Backbone interact. energy: -0.561 local terms energy: -27.894873 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -7.286 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: 1.166 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -108.896003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.896003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.896003 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -31.579 Base-Backbone interact. energy: -2.172 local terms energy: -36.147174 where: bonds (distance) C4'-P energy: -6.015 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -5.614 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 0.000 (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: 100 Temperature: 0.950000 Total energy: -112.144724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.144724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.144724 (E_RNA) where: Base-Base interactions energy: -72.926 where: short stacking energy: -31.311 Base-Backbone interact. energy: -1.716 local terms energy: -37.502253 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -6.624 flat angles P-C4'-P energy: -4.685 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -108.034269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.040343 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -29.916 Base-Backbone interact. energy: -0.529 local terms energy: -36.909095 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.215 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -97.666884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.666884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693179 (E_RNA) where: Base-Base interactions energy: -64.658 where: short stacking energy: -28.599 Base-Backbone interact. energy: -0.000 local terms energy: -33.035411 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -4.889 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -5.343 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -103.757817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.876454 (E_RNA) where: Base-Base interactions energy: -66.707 where: short stacking energy: -26.852 Base-Backbone interact. energy: -0.616 local terms energy: -36.552646 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -6.970 flat angles P-C4'-P energy: -3.982 tors. eta vs tors. theta energy: -9.065 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -95.272957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.272957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.300396 (E_RNA) where: Base-Base interactions energy: -65.620 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.019 local terms energy: -29.661562 where: bonds (distance) C4'-P energy: -6.488 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -3.449 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -102.531767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.531767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.665315 (E_RNA) where: Base-Base interactions energy: -67.530 where: short stacking energy: -30.949 Base-Backbone interact. energy: -1.330 local terms energy: -33.805332 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.016 flat angles P-C4'-P energy: -6.817 tors. eta vs tors. theta energy: -6.057 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -93.148427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.148427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.293335 (E_RNA) where: Base-Base interactions energy: -61.525 where: short stacking energy: -26.075 Base-Backbone interact. energy: -0.002 local terms energy: -31.766458 where: bonds (distance) C4'-P energy: -4.074 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.152 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -6.804 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: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -96.704478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.704478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.704478 (E_RNA) where: Base-Base interactions energy: -66.221 where: short stacking energy: -23.010 Base-Backbone interact. energy: -0.039 local terms energy: -30.444584 where: bonds (distance) C4'-P energy: -7.352 bonds (distance) P-C4' energy: -6.466 flat angles C4'-P-C4' energy: -6.240 flat angles P-C4'-P energy: -3.080 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -86.698943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.698943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.698943 (E_RNA) where: Base-Base interactions energy: -57.876 where: short stacking energy: -16.818 Base-Backbone interact. energy: -0.800 local terms energy: -28.023433 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -3.673 flat angles C4'-P-C4' energy: -7.473 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -2.928 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: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -106.141209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.141209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.146980 (E_RNA) where: Base-Base interactions energy: -68.982 where: short stacking energy: -26.049 Base-Backbone interact. energy: -0.058 local terms energy: -37.106944 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.278 flat angles C4'-P-C4' energy: -7.348 flat angles P-C4'-P energy: -5.469 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -109.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.317915 (E_RNA) where: Base-Base interactions energy: -71.469 where: short stacking energy: -29.289 Base-Backbone interact. energy: -0.510 local terms energy: -37.338823 where: bonds (distance) C4'-P energy: -7.431 bonds (distance) P-C4' energy: -8.545 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -4.397 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -109.279158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.279158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.279158 (E_RNA) where: Base-Base interactions energy: -72.945 where: short stacking energy: -29.546 Base-Backbone interact. energy: -0.000 local terms energy: -36.334492 where: bonds (distance) C4'-P energy: -8.172 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.708 flat angles P-C4'-P energy: -3.037 tors. eta vs tors. theta energy: -7.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -103.817260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.817260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.877475 (E_RNA) where: Base-Base interactions energy: -69.690 where: short stacking energy: -28.806 Base-Backbone interact. energy: 0.926 local terms energy: -35.113204 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -8.643 flat angles C4'-P-C4' energy: -6.929 flat angles P-C4'-P energy: -4.308 tors. eta vs tors. theta energy: -8.560 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -98.870422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.870422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.905022 (E_RNA) where: Base-Base interactions energy: -63.914 where: short stacking energy: -25.873 Base-Backbone interact. energy: -0.717 local terms energy: -34.274247 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -7.667 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -3.580 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -101.010236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.010236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.062764 (E_RNA) where: Base-Base interactions energy: -66.815 where: short stacking energy: -26.014 Base-Backbone interact. energy: -1.291 local terms energy: -32.957353 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -7.148 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -95.352869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.352869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.436972 (E_RNA) where: Base-Base interactions energy: -61.565 where: short stacking energy: -26.767 Base-Backbone interact. energy: -0.097 local terms energy: -33.774812 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -8.250 flat angles C4'-P-C4' energy: -5.465 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -93.200459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.200459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.200459 (E_RNA) where: Base-Base interactions energy: -66.586 where: short stacking energy: -22.303 Base-Backbone interact. energy: -1.542 local terms energy: -25.073189 where: bonds (distance) C4'-P energy: -6.110 bonds (distance) P-C4' energy: -5.226 flat angles C4'-P-C4' energy: -4.220 flat angles P-C4'-P energy: -3.001 tors. eta vs tors. theta energy: -6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -93.560055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.560055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.592557 (E_RNA) where: Base-Base interactions energy: -65.445 where: short stacking energy: -26.085 Base-Backbone interact. energy: -0.392 local terms energy: -27.755336 where: bonds (distance) C4'-P energy: -1.374 bonds (distance) P-C4' energy: -8.444 flat angles C4'-P-C4' energy: -6.878 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -6.511 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -93.001825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.001825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.190146 (E_RNA) where: Base-Base interactions energy: -63.484 where: short stacking energy: -27.551 Base-Backbone interact. energy: -0.216 local terms energy: -29.490751 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -5.904 flat angles C4'-P-C4' energy: -3.056 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -6.948 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) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1322884 moves confirmed later: 1490490 all moves confirmed: 2813374 percent of confirmed moves: 1.758359 current total energy: -82.889204 recalc. total energy: -82.889204 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1248028 moves confirmed later: 1392259 all moves confirmed: 2640287 percent of confirmed moves: 1.650179 current total energy: -82.890635 recalc. total energy: -82.890635 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1262942 moves confirmed later: 1407907 all moves confirmed: 2670849 percent of confirmed moves: 1.669281 current total energy: -81.761402 recalc. total energy: -81.761402 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1366652 moves confirmed later: 1530477 all moves confirmed: 2897129 percent of confirmed moves: 1.810706 current total energy: -67.316185 recalc. total energy: -67.316185 replica 9 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1321484 moves confirmed later: 1482445 all moves confirmed: 2803929 percent of confirmed moves: 1.752456 current total energy: -66.139713 recalc. total energy: -66.139713 replica 7 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1319381 moves confirmed later: 1482722 all moves confirmed: 2802103 percent of confirmed moves: 1.751314 current total energy: -67.636854 recalc. total energy: -67.636854 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1339928 moves confirmed later: 1510066 all moves confirmed: 2849994 percent of confirmed moves: 1.781246 current total energy: -49.088858 recalc. total energy: -49.088858 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1370465 moves confirmed later: 1544275 all moves confirmed: 2914740 percent of confirmed moves: 1.821713 current total energy: -66.812254 recalc. total energy: -66.812254 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1400851 moves confirmed later: 1580266 all moves confirmed: 2981117 percent of confirmed moves: 1.863198 current total energy: -59.639189 recalc. total energy: -59.639189 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1269351 moves confirmed later: 1416350 all moves confirmed: 2685701 percent of confirmed moves: 1.678563 current total energy: -33.297902 recalc. total energy: -33.297902 out arg RESULTS//1/Tetraloop_10_steps-4409f4b7_01 Time of doing 1600000 iterations: 149.610 seconds