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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/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-f7a21b31/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Tetraloop_10_steps-f7a21b31/inputs/seq.fa: 1 curr_seq: _UGCGAGAGCG_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCGAGAGCG RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 10 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 55 n_atoms_counter: 55 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((....)))_ nucl1: 2, chain1: 0, <---> nucl2: 7, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 7 nucl1: 1, chain1: 0, <---> nucl2: 8, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 8 nucl1: 0, chain1: 0, <---> nucl2: 9, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 9 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 10.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 1600000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -4.231719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -4.231719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -35.551219 (E_RNA) where: Base-Base interactions energy: -0.634 where: short stacking energy: -0.634 Base-Backbone interact. energy: -0.000 local terms energy: -34.916784 where: bonds (distance) C4'-P energy: -9.716 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -7.342 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 31.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -98.487754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.487754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.530574 (E_RNA) where: Base-Base interactions energy: -64.664 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.002 local terms energy: -33.864602 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -5.841 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -105.366088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.366088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391724 (E_RNA) where: Base-Base interactions energy: -71.701 where: short stacking energy: -29.662 Base-Backbone interact. energy: -1.501 local terms energy: -32.189380 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -6.381 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -105.796749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.796749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.805834 (E_RNA) where: Base-Base interactions energy: -72.319 where: short stacking energy: -29.603 Base-Backbone interact. energy: -0.922 local terms energy: -32.564664 where: bonds (distance) C4'-P energy: -5.295 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -8.305 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -6.566 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -107.349034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.349034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.352709 (E_RNA) where: Base-Base interactions energy: -71.425 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.717 local terms energy: -35.210543 where: bonds (distance) C4'-P energy: -4.178 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -77.058912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.058912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.818915 (E_RNA) where: Base-Base interactions energy: -46.862 where: short stacking energy: -17.121 Base-Backbone interact. energy: -0.458 local terms energy: -30.498573 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.137 flat angles C4'-P-C4' energy: -7.875 flat angles P-C4'-P energy: -6.681 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -99.485813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.485813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.650072 (E_RNA) where: Base-Base interactions energy: -66.195 where: short stacking energy: -25.582 Base-Backbone interact. energy: -1.070 local terms energy: -32.384662 where: bonds (distance) C4'-P energy: -7.580 bonds (distance) P-C4' energy: -4.762 flat angles C4'-P-C4' energy: -6.474 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -93.506375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.506375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.639401 (E_RNA) where: Base-Base interactions energy: -60.678 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.779 local terms energy: -32.182732 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -5.080 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -95.398555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.398555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.501307 (E_RNA) where: Base-Base interactions energy: -64.352 where: short stacking energy: -27.405 Base-Backbone interact. energy: -0.003 local terms energy: -31.146617 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.560 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -84.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.349478 (E_RNA) where: Base-Base interactions energy: -53.111 where: short stacking energy: -24.407 Base-Backbone interact. energy: -0.000 local terms energy: -32.238521 where: bonds (distance) C4'-P energy: -6.814 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -4.852 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -84.518795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.518795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.518795 (E_RNA) where: Base-Base interactions energy: -62.422 where: short stacking energy: -25.035 Base-Backbone interact. energy: 1.745 local terms energy: -23.841821 where: bonds (distance) C4'-P energy: -6.537 bonds (distance) P-C4' energy: -3.588 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -2.703 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -109.571140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.571140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.571140 (E_RNA) where: Base-Base interactions energy: -72.172 where: short stacking energy: -29.230 Base-Backbone interact. energy: -1.786 local terms energy: -35.613405 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -4.175 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -107.338337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489027 (E_RNA) where: Base-Base interactions energy: -67.125 where: short stacking energy: -28.050 Base-Backbone interact. energy: -0.960 local terms energy: -39.403357 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.415 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -112.504383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.504383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.504383 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -30.306 Base-Backbone interact. energy: -1.422 local terms energy: -37.932458 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -7.926 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -93.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.539456 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -22.328 Base-Backbone interact. energy: -0.005 local terms energy: -34.327659 where: bonds (distance) C4'-P energy: -7.638 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.012 flat angles P-C4'-P energy: -4.946 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -109.080997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.080997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080997 (E_RNA) where: Base-Base interactions energy: -72.578 where: short stacking energy: -30.167 Base-Backbone interact. energy: -0.846 local terms energy: -35.656915 where: bonds (distance) C4'-P energy: -6.690 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -7.223 flat angles P-C4'-P energy: -5.882 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -100.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775335 (E_RNA) where: Base-Base interactions energy: -69.547 where: short stacking energy: -27.691 Base-Backbone interact. energy: -0.781 local terms energy: -30.447856 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -6.758 flat angles C4'-P-C4' energy: -6.228 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -101.889051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.889051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.889051 (E_RNA) where: Base-Base interactions energy: -68.605 where: short stacking energy: -28.863 Base-Backbone interact. energy: -0.873 local terms energy: -32.411915 where: bonds (distance) C4'-P energy: -6.255 bonds (distance) P-C4' energy: -7.079 flat angles C4'-P-C4' energy: -4.759 flat angles P-C4'-P energy: -6.315 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -94.636639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.636639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.667933 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -29.106 Base-Backbone interact. energy: -0.624 local terms energy: -32.085000 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -6.735 flat angles C4'-P-C4' energy: -6.902 flat angles P-C4'-P energy: -2.266 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -87.440096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.440096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.715695 (E_RNA) where: Base-Base interactions energy: -54.250 where: short stacking energy: -22.586 Base-Backbone interact. energy: -1.085 local terms energy: -32.381232 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -5.408 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -83.144360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.144360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.407150 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.345 local terms energy: -30.305013 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -4.403 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -109.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.078905 (E_RNA) where: Base-Base interactions energy: -72.152 where: short stacking energy: -30.999 Base-Backbone interact. energy: -1.040 local terms energy: -35.886194 where: bonds (distance) C4'-P energy: -8.689 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -9.182 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -104.532776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.583118 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.016 local terms energy: -38.541871 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.073 flat angles C4'-P-C4' energy: -8.724 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -5.949 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -99.479710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.479710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.525677 (E_RNA) where: Base-Base interactions energy: -67.311 where: short stacking energy: -32.124 Base-Backbone interact. energy: -0.002 local terms energy: -32.212397 where: bonds (distance) C4'-P energy: -6.503 bonds (distance) P-C4' energy: -5.977 flat angles C4'-P-C4' energy: -7.365 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -7.031 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -106.756948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.756948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.756948 (E_RNA) where: Base-Base interactions energy: -67.536 where: short stacking energy: -25.343 Base-Backbone interact. energy: -1.933 local terms energy: -37.288074 where: bonds (distance) C4'-P energy: -7.609 bonds (distance) P-C4' energy: -8.048 flat angles C4'-P-C4' energy: -7.817 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -95.779855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.779855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.120866 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -25.759 Base-Backbone interact. energy: -0.855 local terms energy: -34.213022 where: bonds (distance) C4'-P energy: -7.970 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -8.407 flat angles P-C4'-P energy: -5.299 tors. eta vs tors. theta energy: -6.223 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -103.341444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.351240 (E_RNA) where: Base-Base interactions energy: -73.532 where: short stacking energy: -31.881 Base-Backbone interact. energy: -0.013 local terms energy: -29.805887 where: bonds (distance) C4'-P energy: -4.971 bonds (distance) P-C4' energy: -6.127 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -2.672 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -95.507546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.507546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.525423 (E_RNA) where: Base-Base interactions energy: -62.155 where: short stacking energy: -20.867 Base-Backbone interact. energy: -0.359 local terms energy: -33.011619 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -6.619 flat angles C4'-P-C4' energy: -7.918 flat angles P-C4'-P energy: -3.855 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -95.982454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.982454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.023963 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -23.597 Base-Backbone interact. energy: -0.173 local terms energy: -30.886695 where: bonds (distance) C4'-P energy: -6.089 bonds (distance) P-C4' energy: -4.990 flat angles C4'-P-C4' energy: -5.480 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -94.417406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.417406 (E_RNA) where: Base-Base interactions energy: -59.844 where: short stacking energy: -22.179 Base-Backbone interact. energy: -0.137 local terms energy: -34.436138 where: bonds (distance) C4'-P energy: -7.695 bonds (distance) P-C4' energy: -6.790 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.248 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -85.649969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.649969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.749475 (E_RNA) where: Base-Base interactions energy: -57.099 where: short stacking energy: -20.405 Base-Backbone interact. energy: -0.104 local terms energy: -28.546585 where: bonds (distance) C4'-P energy: -3.337 bonds (distance) P-C4' energy: -8.590 flat angles C4'-P-C4' energy: -6.874 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -106.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.996690 (E_RNA) where: Base-Base interactions energy: -69.558 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.705 local terms energy: -36.733947 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -8.808 flat angles C4'-P-C4' energy: -6.805 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -98.139362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.139362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.139362 (E_RNA) where: Base-Base interactions energy: -64.783 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.004 local terms energy: -33.351926 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -104.267523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.341961 (E_RNA) where: Base-Base interactions energy: -68.622 where: short stacking energy: -32.500 Base-Backbone interact. energy: -0.033 local terms energy: -35.687246 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -7.446 flat angles P-C4'-P energy: -5.504 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -102.265071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.265071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350564 (E_RNA) where: Base-Base interactions energy: -72.838 where: short stacking energy: -30.305 Base-Backbone interact. energy: -0.011 local terms energy: -29.501352 where: bonds (distance) C4'-P energy: -3.411 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -8.485 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -100.572454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.572454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.712803 (E_RNA) where: Base-Base interactions energy: -66.162 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.038 local terms energy: -34.512516 where: bonds (distance) C4'-P energy: -6.387 bonds (distance) P-C4' energy: -8.436 flat angles C4'-P-C4' energy: -8.652 flat angles P-C4'-P energy: -4.615 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -100.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.399569 (E_RNA) where: Base-Base interactions energy: -63.090 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.915 local terms energy: -36.394526 where: bonds (distance) C4'-P energy: -8.466 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -8.444 flat angles P-C4'-P energy: -3.820 tors. eta vs tors. theta energy: -7.627 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -101.835231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.835231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.874242 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.747 local terms energy: -32.514234 where: bonds (distance) C4'-P energy: -3.299 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -5.413 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -9.715 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -100.210570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.210570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.459353 (E_RNA) where: Base-Base interactions energy: -64.181 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.432 local terms energy: -35.846663 where: bonds (distance) C4'-P energy: -7.340 bonds (distance) P-C4' energy: -7.925 flat angles C4'-P-C4' energy: -6.775 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -8.705 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -95.689141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.689141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.721985 (E_RNA) where: Base-Base interactions energy: -64.261 where: short stacking energy: -25.119 Base-Backbone interact. energy: -0.000 local terms energy: -31.461152 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -3.573 tors. eta vs tors. theta energy: -5.497 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: 5 Temperature: 1.350000 Total energy: -90.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.724580 (E_RNA) where: Base-Base interactions energy: -65.284 where: short stacking energy: -26.349 Base-Backbone interact. energy: 0.277 local terms energy: -25.717234 where: bonds (distance) C4'-P energy: -5.750 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -1.790 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -108.843827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843827 (E_RNA) where: Base-Base interactions energy: -71.572 where: short stacking energy: -31.673 Base-Backbone interact. energy: -1.054 local terms energy: -36.218073 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.906 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -96.743871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.743871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.759028 (E_RNA) where: Base-Base interactions energy: -63.415 where: short stacking energy: -30.707 Base-Backbone interact. energy: -0.011 local terms energy: -33.333025 where: bonds (distance) C4'-P energy: -4.512 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -7.630 flat angles P-C4'-P energy: -5.842 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -106.295516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.295516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315499 (E_RNA) where: Base-Base interactions energy: -72.555 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.001 local terms energy: -33.759670 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -2.880 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -102.934638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.969821 (E_RNA) where: Base-Base interactions energy: -67.979 where: short stacking energy: -26.456 Base-Backbone interact. energy: -0.401 local terms energy: -34.590179 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -6.517 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -96.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.863764 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.317 local terms energy: -34.300542 where: bonds (distance) C4'-P energy: -5.943 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -4.925 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -102.089113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.089113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.089113 (E_RNA) where: Base-Base interactions energy: -68.836 where: short stacking energy: -28.498 Base-Backbone interact. energy: -1.910 local terms energy: -31.343059 where: bonds (distance) C4'-P energy: -4.198 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -7.190 flat angles P-C4'-P energy: -4.570 tors. eta vs tors. theta energy: -6.291 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -102.418428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.418428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418428 (E_RNA) where: Base-Base interactions energy: -64.100 where: short stacking energy: -23.603 Base-Backbone interact. energy: -0.435 local terms energy: -37.883494 where: bonds (distance) C4'-P energy: -7.464 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.949591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.949591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.027263 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -25.649 Base-Backbone interact. energy: -0.718 local terms energy: -29.663542 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -7.026 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -3.202 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -96.285037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.285037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.337270 (E_RNA) where: Base-Base interactions energy: -63.703 where: short stacking energy: -25.909 Base-Backbone interact. energy: -0.001 local terms energy: -32.633387 where: bonds (distance) C4'-P energy: -6.682 bonds (distance) P-C4' energy: -6.547 flat angles C4'-P-C4' energy: -7.013 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -6.756 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -83.583499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.583499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.643581 (E_RNA) where: Base-Base interactions energy: -56.678 where: short stacking energy: -21.171 Base-Backbone interact. energy: -0.515 local terms energy: -26.449714 where: bonds (distance) C4'-P energy: -4.499 bonds (distance) P-C4' energy: -4.296 flat angles C4'-P-C4' energy: -7.064 flat angles P-C4'-P energy: -5.256 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -109.394875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.394875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403776 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -27.802 Base-Backbone interact. energy: -1.638 local terms energy: -36.705088 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.705 flat angles P-C4'-P energy: -5.601 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -104.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.317725 (E_RNA) where: Base-Base interactions energy: -67.385 where: short stacking energy: -27.266 Base-Backbone interact. energy: -0.190 local terms energy: -36.742519 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.985 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -96.977598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.977598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.046330 (E_RNA) where: Base-Base interactions energy: -61.601 where: short stacking energy: -30.051 Base-Backbone interact. energy: -0.008 local terms energy: -35.437793 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.120 flat angles C4'-P-C4' energy: -6.189 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -101.558083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.558083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.558083 (E_RNA) where: Base-Base interactions energy: -71.507 where: short stacking energy: -28.565 Base-Backbone interact. energy: 0.782 local terms energy: -30.833228 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.704 flat angles P-C4'-P energy: -2.451 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -102.559373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.559373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602295 (E_RNA) where: Base-Base interactions energy: -67.036 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.093 local terms energy: -35.472979 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -6.957 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -102.730578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.730578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.778077 (E_RNA) where: Base-Base interactions energy: -64.287 where: short stacking energy: -23.298 Base-Backbone interact. energy: -0.023 local terms energy: -38.468082 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -9.412 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -8.576 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -97.330147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.330147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.365849 (E_RNA) where: Base-Base interactions energy: -62.319 where: short stacking energy: -23.045 Base-Backbone interact. energy: -1.843 local terms energy: -33.204277 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.958 flat angles P-C4'-P energy: -3.880 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -106.423024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.423024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.424023 (E_RNA) where: Base-Base interactions energy: -72.154 where: short stacking energy: -28.388 Base-Backbone interact. energy: -1.013 local terms energy: -33.256899 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -6.805 flat angles C4'-P-C4' energy: -5.389 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -6.595 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.629925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.629925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685213 (E_RNA) where: Base-Base interactions energy: -62.167 where: short stacking energy: -22.739 Base-Backbone interact. energy: -0.048 local terms energy: -32.469648 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -6.407 flat angles C4'-P-C4' energy: -7.529 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.212745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.349246 (E_RNA) where: Base-Base interactions energy: -57.180 where: short stacking energy: -17.425 Base-Backbone interact. energy: -0.156 local terms energy: -31.014161 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -5.579 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -6.092 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -108.844521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.844521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.844521 (E_RNA) where: Base-Base interactions energy: -72.931 where: short stacking energy: -31.370 Base-Backbone interact. energy: -0.157 local terms energy: -35.756442 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.625 flat angles C4'-P-C4' energy: -4.305 flat angles P-C4'-P energy: -6.752 tors. eta vs tors. theta energy: -9.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -106.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.853901 (E_RNA) where: Base-Base interactions energy: -71.602 where: short stacking energy: -30.885 Base-Backbone interact. energy: -1.242 local terms energy: -34.009464 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.626 flat angles P-C4'-P energy: -3.995 tors. eta vs tors. theta energy: -5.988 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -107.614855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.614855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.614855 (E_RNA) where: Base-Base interactions energy: -68.381 where: short stacking energy: -29.991 Base-Backbone interact. energy: -1.441 local terms energy: -37.793075 where: bonds (distance) C4'-P energy: -8.350 bonds (distance) P-C4' energy: -6.558 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -6.818 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -97.589649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.589649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.665223 (E_RNA) where: Base-Base interactions energy: -61.389 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.017 local terms energy: -36.258594 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.601 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.991 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -105.361260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.361260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.361260 (E_RNA) where: Base-Base interactions energy: -65.694 where: short stacking energy: -25.686 Base-Backbone interact. energy: -0.480 local terms energy: -39.187841 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -7.924 flat angles P-C4'-P energy: -4.410 tors. eta vs tors. theta energy: -8.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -99.631337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.700566 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -25.224 Base-Backbone interact. energy: -0.087 local terms energy: -33.398795 where: bonds (distance) C4'-P energy: -6.229 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -6.690 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -95.417671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.513044 (E_RNA) where: Base-Base interactions energy: -64.427 where: short stacking energy: -22.764 Base-Backbone interact. energy: -0.532 local terms energy: -30.554785 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -5.978 flat angles P-C4'-P energy: -2.786 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -103.151181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.151181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.381603 (E_RNA) where: Base-Base interactions energy: -65.882 where: short stacking energy: -29.823 Base-Backbone interact. energy: -0.908 local terms energy: -36.592338 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -92.146669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.202386 (E_RNA) where: Base-Base interactions energy: -62.146 where: short stacking energy: -23.194 Base-Backbone interact. energy: -0.779 local terms energy: -29.277593 where: bonds (distance) C4'-P energy: -5.066 bonds (distance) P-C4' energy: -5.959 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -92.880456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.880456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.013358 (E_RNA) where: Base-Base interactions energy: -56.919 where: short stacking energy: -24.343 Base-Backbone interact. energy: -0.399 local terms energy: -35.695117 where: bonds (distance) C4'-P energy: -5.340 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -9.031 flat angles P-C4'-P energy: -3.480 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -108.346001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346001 (E_RNA) where: Base-Base interactions energy: -71.364 where: short stacking energy: -29.379 Base-Backbone interact. energy: -0.864 local terms energy: -36.117942 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -105.420177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.420177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.455358 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -29.846 Base-Backbone interact. energy: -2.490 local terms energy: -32.909023 where: bonds (distance) C4'-P energy: -5.501 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -5.427 flat angles P-C4'-P energy: -4.360 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -103.578755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.578755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.655533 (E_RNA) where: Base-Base interactions energy: -72.159 where: short stacking energy: -30.519 Base-Backbone interact. energy: -0.321 local terms energy: -31.175674 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.379 flat angles C4'-P-C4' energy: -6.392 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -98.515473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.515473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.529963 (E_RNA) where: Base-Base interactions energy: -62.518 where: short stacking energy: -24.753 Base-Backbone interact. energy: -0.074 local terms energy: -35.937921 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -8.160 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -97.604938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.604938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884729 (E_RNA) where: Base-Base interactions energy: -59.172 where: short stacking energy: -28.268 Base-Backbone interact. energy: -0.002 local terms energy: -38.709958 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -7.269 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -7.975 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -102.321635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.321635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.441426 (E_RNA) where: Base-Base interactions energy: -68.921 where: short stacking energy: -30.863 Base-Backbone interact. energy: -0.560 local terms energy: -32.960404 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -4.156 tors. eta vs tors. theta energy: -6.162 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: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -98.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.387661 (E_RNA) where: Base-Base interactions energy: -63.556 where: short stacking energy: -24.991 Base-Backbone interact. energy: -0.419 local terms energy: -34.412311 where: bonds (distance) C4'-P energy: -6.934 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -8.747 flat angles P-C4'-P energy: -4.052 tors. eta vs tors. theta energy: -6.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -90.080690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.099447 (E_RNA) where: Base-Base interactions energy: -60.619 where: short stacking energy: -22.978 Base-Backbone interact. energy: -0.039 local terms energy: -29.441126 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -5.775 flat angles C4'-P-C4' energy: -8.377 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -4.879 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -93.700087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.700087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.821451 (E_RNA) where: Base-Base interactions energy: -59.240 where: short stacking energy: -22.673 Base-Backbone interact. energy: -0.655 local terms energy: -33.926649 where: bonds (distance) C4'-P energy: -5.138 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -8.857 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -90.618806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.642597 (E_RNA) where: Base-Base interactions energy: -61.858 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.001 local terms energy: -28.783682 where: bonds (distance) C4'-P energy: -4.364 bonds (distance) P-C4' energy: -7.315 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -5.118 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -107.533121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.533121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.533121 (E_RNA) where: Base-Base interactions energy: -70.132 where: short stacking energy: -27.752 Base-Backbone interact. energy: -0.099 local terms energy: -37.302191 where: bonds (distance) C4'-P energy: -8.209 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.484 flat angles P-C4'-P energy: -4.257 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -102.063655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.063655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.119021 (E_RNA) where: Base-Base interactions energy: -70.903 where: short stacking energy: -25.513 Base-Backbone interact. energy: -0.216 local terms energy: -31.000618 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -5.859 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -4.001 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -100.058857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.058857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.101061 (E_RNA) where: Base-Base interactions energy: -66.499 where: short stacking energy: -24.007 Base-Backbone interact. energy: -0.252 local terms energy: -33.349876 where: bonds (distance) C4'-P energy: -7.045 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -4.637 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -106.803636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.803636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.833664 (E_RNA) where: Base-Base interactions energy: -71.453 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.003 local terms energy: -35.377724 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.139 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -98.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.073575 (E_RNA) where: Base-Base interactions energy: -63.854 where: short stacking energy: -20.254 Base-Backbone interact. energy: -0.301 local terms energy: -34.919088 where: bonds (distance) C4'-P energy: -5.647 bonds (distance) P-C4' energy: -8.662 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -88.073623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.073623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.345542 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -29.112 Base-Backbone interact. energy: -0.009 local terms energy: -31.700672 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -5.873 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -2.334 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -104.056726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.056726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.056726 (E_RNA) where: Base-Base interactions energy: -67.731 where: short stacking energy: -28.043 Base-Backbone interact. energy: -0.001 local terms energy: -36.324738 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -6.713 flat angles C4'-P-C4' energy: -8.391 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.243400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243400 (E_RNA) where: Base-Base interactions energy: -68.540 where: short stacking energy: -29.899 Base-Backbone interact. energy: -1.447 local terms energy: -37.256302 where: bonds (distance) C4'-P energy: -7.373 bonds (distance) P-C4' energy: -6.578 flat angles C4'-P-C4' energy: -7.967 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -8.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -89.216161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.216161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.292554 (E_RNA) where: Base-Base interactions energy: -59.740 where: short stacking energy: -23.029 Base-Backbone interact. energy: -0.363 local terms energy: -29.189403 where: bonds (distance) C4'-P energy: -6.736 bonds (distance) P-C4' energy: -7.524 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -4.034 tors. eta vs tors. theta energy: -5.637 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -87.140831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.140831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.163611 (E_RNA) where: Base-Base interactions energy: -60.314 where: short stacking energy: -20.701 Base-Backbone interact. energy: -0.017 local terms energy: -26.832495 where: bonds (distance) C4'-P energy: -5.865 bonds (distance) P-C4' energy: -5.734 flat angles C4'-P-C4' energy: -5.393 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -4.895 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -109.308817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.308817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.346610 (E_RNA) where: Base-Base interactions energy: -71.747 where: short stacking energy: -30.636 Base-Backbone interact. energy: -1.426 local terms energy: -36.173889 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -7.212 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -107.059725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.059725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.092091 (E_RNA) where: Base-Base interactions energy: -72.990 where: short stacking energy: -30.329 Base-Backbone interact. energy: -0.338 local terms energy: -33.763901 where: bonds (distance) C4'-P energy: -2.811 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -9.793 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -101.501586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.501586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810047 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -30.686 Base-Backbone interact. energy: -0.018 local terms energy: -33.335790 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -7.573 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -8.268 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -100.959205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.959205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.964102 (E_RNA) where: Base-Base interactions energy: -68.067 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.357 local terms energy: -32.539981 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -8.598 flat angles P-C4'-P energy: -1.243 tors. eta vs tors. theta energy: -6.704 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -101.941833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.941833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.981956 (E_RNA) where: Base-Base interactions energy: -62.710 where: short stacking energy: -22.462 Base-Backbone interact. energy: -1.405 local terms energy: -37.866104 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.972 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -7.008 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: 11 Temperature: 1.150000 Total energy: -96.833646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.833646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.833646 (E_RNA) where: Base-Base interactions energy: -64.041 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.010 local terms energy: -32.782191 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.281 flat angles C4'-P-C4' energy: -7.121 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -93.400730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.400730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.405591 (E_RNA) where: Base-Base interactions energy: -59.613 where: short stacking energy: -29.207 Base-Backbone interact. energy: -0.000 local terms energy: -33.792580 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.484 flat angles P-C4'-P energy: -5.264 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -103.986477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.986477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.005447 (E_RNA) where: Base-Base interactions energy: -69.545 where: short stacking energy: -28.877 Base-Backbone interact. energy: -0.550 local terms energy: -33.910806 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.028 flat angles C4'-P-C4' energy: -3.262 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -91.116414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.116414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.172301 (E_RNA) where: Base-Base interactions energy: -58.390 where: short stacking energy: -26.707 Base-Backbone interact. energy: -0.001 local terms energy: -32.781677 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -7.293 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -4.602 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -94.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.512086 (E_RNA) where: Base-Base interactions energy: -63.570 where: short stacking energy: -26.162 Base-Backbone interact. energy: -1.014 local terms energy: -29.928217 where: bonds (distance) C4'-P energy: -4.285 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -4.815 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -6.168 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -102.036392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.036392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.036392 (E_RNA) where: Base-Base interactions energy: -68.123 where: short stacking energy: -26.955 Base-Backbone interact. energy: -0.273 local terms energy: -33.640328 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -2.871 tors. eta vs tors. theta energy: -6.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -108.254407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.254407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265890 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.223 local terms energy: -37.022161 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.294 tors. eta vs tors. theta energy: -8.532 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: 12 Temperature: 1.000000 Total energy: -106.444811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.460894 (E_RNA) where: Base-Base interactions energy: -69.873 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.735 local terms energy: -35.852795 where: bonds (distance) C4'-P energy: -6.698 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -5.464 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -99.442123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.442123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.455940 (E_RNA) where: Base-Base interactions energy: -65.552 where: short stacking energy: -27.679 Base-Backbone interact. energy: -0.009 local terms energy: -33.894480 where: bonds (distance) C4'-P energy: -7.523 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -7.411 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -103.446308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.446308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.487658 (E_RNA) where: Base-Base interactions energy: -66.101 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.114 local terms energy: -37.272147 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -5.435 flat angles C4'-P-C4' energy: -8.504 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -105.874601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.874601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.874601 (E_RNA) where: Base-Base interactions energy: -69.468 where: short stacking energy: -28.838 Base-Backbone interact. energy: -0.339 local terms energy: -36.067274 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -6.181 flat angles C4'-P-C4' energy: -7.122 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -103.502418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.502418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.530773 (E_RNA) where: Base-Base interactions energy: -67.838 where: short stacking energy: -27.817 Base-Backbone interact. energy: -1.213 local terms energy: -34.479704 where: bonds (distance) C4'-P energy: -5.518 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -8.242 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -95.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.856004 (E_RNA) where: Base-Base interactions energy: -66.082 where: short stacking energy: -26.287 Base-Backbone interact. energy: -0.023 local terms energy: -29.751430 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.316 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -96.408549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.408549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663783 (E_RNA) where: Base-Base interactions energy: -65.301 where: short stacking energy: -26.257 Base-Backbone interact. energy: -0.048 local terms energy: -31.314147 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -6.678 flat angles C4'-P-C4' energy: -7.544 flat angles P-C4'-P energy: -2.727 tors. eta vs tors. theta energy: -6.868 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: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -91.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.231768 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -21.302 Base-Backbone interact. energy: -0.303 local terms energy: -27.935557 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -4.557 flat angles C4'-P-C4' energy: -7.558 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -3.524 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -108.894141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.990993 (E_RNA) where: Base-Base interactions energy: -72.013 where: short stacking energy: -27.447 Base-Backbone interact. energy: -1.804 local terms energy: -35.173326 where: bonds (distance) C4'-P energy: -7.828 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.168 flat angles P-C4'-P energy: -4.843 tors. eta vs tors. theta energy: -6.532 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: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -103.350397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.350397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.399332 (E_RNA) where: Base-Base interactions energy: -66.601 where: short stacking energy: -26.313 Base-Backbone interact. energy: -1.558 local terms energy: -35.240620 where: bonds (distance) C4'-P energy: -6.152 bonds (distance) P-C4' energy: -7.485 flat angles C4'-P-C4' energy: -8.588 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -6.864 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: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -102.484097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.484097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.508195 (E_RNA) where: Base-Base interactions energy: -71.417 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.750 local terms energy: -30.341727 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -5.837 flat angles P-C4'-P energy: -2.641 tors. eta vs tors. theta energy: -6.004 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: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -99.611776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.611776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.623143 (E_RNA) where: Base-Base interactions energy: -64.525 where: short stacking energy: -24.733 Base-Backbone interact. energy: -0.342 local terms energy: -34.756562 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.331 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -3.867 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: 13 Temperature: 1.100000 Total energy: -103.116805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.116805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.481882 (E_RNA) where: Base-Base interactions energy: -68.609 where: short stacking energy: -29.047 Base-Backbone interact. energy: -0.062 local terms energy: -34.810889 where: bonds (distance) C4'-P energy: -5.663 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.247 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -98.559028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.559028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.609410 (E_RNA) where: Base-Base interactions energy: -68.237 where: short stacking energy: -26.205 Base-Backbone interact. energy: -0.678 local terms energy: -29.695161 where: bonds (distance) C4'-P energy: -6.019 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -5.606 flat angles P-C4'-P energy: -3.234 tors. eta vs tors. theta energy: -7.046 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: 13 Temperature: 1.200000 Total energy: -98.583898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.583898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.583898 (E_RNA) where: Base-Base interactions energy: -65.597 where: short stacking energy: -27.791 Base-Backbone interact. energy: -0.912 local terms energy: -32.074328 where: bonds (distance) C4'-P energy: -2.476 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -8.621 flat angles P-C4'-P energy: -6.164 tors. eta vs tors. theta energy: -6.617 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -95.891093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.891093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.913285 (E_RNA) where: Base-Base interactions energy: -63.878 where: short stacking energy: -23.338 Base-Backbone interact. energy: -0.572 local terms energy: -31.463563 where: bonds (distance) C4'-P energy: -6.627 bonds (distance) P-C4' energy: -4.293 flat angles C4'-P-C4' energy: -5.319 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -97.228881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.314024 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -24.448 Base-Backbone interact. energy: -0.293 local terms energy: -31.988746 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.882 flat angles C4'-P-C4' energy: -7.252 flat angles P-C4'-P energy: -3.892 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -86.705626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.705626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.827423 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -21.936 Base-Backbone interact. energy: -0.015 local terms energy: -27.465718 where: bonds (distance) C4'-P energy: -6.648 bonds (distance) P-C4' energy: -7.036 flat angles C4'-P-C4' energy: -7.572 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -108.565020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565020 (E_RNA) where: Base-Base interactions energy: -70.505 where: short stacking energy: -29.107 Base-Backbone interact. energy: -0.219 local terms energy: -37.840961 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -9.821 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -5.315 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: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -106.541014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.541014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.541858 (E_RNA) where: Base-Base interactions energy: -73.138 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.048 local terms energy: -33.355861 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -8.677 flat angles P-C4'-P energy: -3.592 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -108.424751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.424751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.579329 (E_RNA) where: Base-Base interactions energy: -67.313 where: short stacking energy: -28.724 Base-Backbone interact. energy: -1.650 local terms energy: -39.615490 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -9.056 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -9.174 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -98.602412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.602412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.602412 (E_RNA) where: Base-Base interactions energy: -66.198 where: short stacking energy: -25.461 Base-Backbone interact. energy: -0.354 local terms energy: -32.050381 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -5.763 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -6.172 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: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -99.146413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.146413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.146413 (E_RNA) where: Base-Base interactions energy: -64.985 where: short stacking energy: -22.517 Base-Backbone interact. energy: -0.196 local terms energy: -33.965482 where: bonds (distance) C4'-P energy: -4.215 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -8.561 Dist. restrs. and SS energy: -0.000 (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: 14 Temperature: 1.150000 Total energy: -99.941761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.941761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.943645 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -26.521 Base-Backbone interact. energy: 1.230 local terms energy: -35.102776 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.292 flat angles C4'-P-C4' energy: -5.497 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -95.414375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.414375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.477175 (E_RNA) where: Base-Base interactions energy: -63.559 where: short stacking energy: -21.150 Base-Backbone interact. energy: -0.031 local terms energy: -31.888104 where: bonds (distance) C4'-P energy: -4.997 bonds (distance) P-C4' energy: -8.204 flat angles C4'-P-C4' energy: -7.803 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -4.136 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: 4 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -93.140631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.140631 (E_RNA) where: Base-Base interactions energy: -66.818 where: short stacking energy: -23.497 Base-Backbone interact. energy: -0.300 local terms energy: -26.022239 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -2.208 flat angles P-C4'-P energy: -2.733 tors. eta vs tors. theta energy: -3.939 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: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -91.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.291677 (E_RNA) where: Base-Base interactions energy: -57.002 where: short stacking energy: -20.852 Base-Backbone interact. energy: -0.399 local terms energy: -33.890818 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -4.675 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -6.107 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -88.924668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.924668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.047013 (E_RNA) where: Base-Base interactions energy: -58.194 where: short stacking energy: -24.221 Base-Backbone interact. energy: -0.001 local terms energy: -30.852317 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -5.376 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -6.326 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -107.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.413181 (E_RNA) where: Base-Base interactions energy: -69.099 where: short stacking energy: -28.599 Base-Backbone interact. energy: -1.128 local terms energy: -37.186740 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -7.340 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -109.497343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.497343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.519729 (E_RNA) where: Base-Base interactions energy: -71.405 where: short stacking energy: -30.988 Base-Backbone interact. energy: -0.867 local terms energy: -37.246867 where: bonds (distance) C4'-P energy: -7.882 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -7.940 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -102.302106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.302106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.329203 (E_RNA) where: Base-Base interactions energy: -67.414 where: short stacking energy: -26.684 Base-Backbone interact. energy: -0.604 local terms energy: -34.311204 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -6.320 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: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -101.902199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.902199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.902199 (E_RNA) where: Base-Base interactions energy: -67.032 where: short stacking energy: -25.230 Base-Backbone interact. energy: -0.000 local terms energy: -34.869798 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -6.677 flat angles P-C4'-P energy: -5.389 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: -0.000 (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: 15 Temperature: 1.100000 Total energy: -101.788188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.788188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.788188 (E_RNA) where: Base-Base interactions energy: -70.030 where: short stacking energy: -30.579 Base-Backbone interact. energy: 0.577 local terms energy: -32.334683 where: bonds (distance) C4'-P energy: -6.209 bonds (distance) P-C4' energy: -5.586 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -5.388 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -102.125764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.125764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.146571 (E_RNA) where: Base-Base interactions energy: -67.878 where: short stacking energy: -28.598 Base-Backbone interact. energy: 0.543 local terms energy: -34.811119 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -8.953 flat angles P-C4'-P energy: -3.185 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -92.587468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.587468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.587468 (E_RNA) where: Base-Base interactions energy: -56.882 where: short stacking energy: -23.556 Base-Backbone interact. energy: -0.002 local terms energy: -35.703725 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -5.878 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -93.544041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.544041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014733 (E_RNA) where: Base-Base interactions energy: -59.791 where: short stacking energy: -23.619 Base-Backbone interact. energy: -0.310 local terms energy: -33.914408 where: bonds (distance) C4'-P energy: -7.257 bonds (distance) P-C4' energy: -8.798 flat angles C4'-P-C4' energy: -7.671 flat angles P-C4'-P energy: -4.572 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -86.100205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.100205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.125391 (E_RNA) where: Base-Base interactions energy: -58.180 where: short stacking energy: -19.856 Base-Backbone interact. energy: -0.113 local terms energy: -27.832506 where: bonds (distance) C4'-P energy: -6.073 bonds (distance) P-C4' energy: -8.655 flat angles C4'-P-C4' energy: -3.553 flat angles P-C4'-P energy: -5.682 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -92.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.438543 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -20.686 Base-Backbone interact. energy: -0.000 local terms energy: -35.077520 where: bonds (distance) C4'-P energy: -8.487 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.540 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -107.089469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.089469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.206451 (E_RNA) where: Base-Base interactions energy: -69.085 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.927 local terms energy: -37.194403 where: bonds (distance) C4'-P energy: -9.045 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -6.097 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -8.896 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: 2, replica: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -106.713378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.713378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.973979 (E_RNA) where: Base-Base interactions energy: -69.082 where: short stacking energy: -28.358 Base-Backbone interact. energy: -1.283 local terms energy: -36.609341 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -4.663 tors. eta vs tors. theta energy: -8.717 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -103.901191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.901191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.901191 (E_RNA) where: Base-Base interactions energy: -68.255 where: short stacking energy: -27.109 Base-Backbone interact. energy: -0.901 local terms energy: -34.745099 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -103.811013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.811013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.839293 (E_RNA) where: Base-Base interactions energy: -70.058 where: short stacking energy: -32.461 Base-Backbone interact. energy: -0.742 local terms energy: -33.039318 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -4.943 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -100.894168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.894168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.963529 (E_RNA) where: Base-Base interactions energy: -66.805 where: short stacking energy: -29.219 Base-Backbone interact. energy: -0.003 local terms energy: -34.154894 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -6.841 flat angles C4'-P-C4' energy: -8.722 flat angles P-C4'-P energy: -5.440 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -103.428511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.428511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.494160 (E_RNA) where: Base-Base interactions energy: -65.775 where: short stacking energy: -24.559 Base-Backbone interact. energy: -0.076 local terms energy: -37.642700 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -8.864 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -94.834622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.834622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.999296 (E_RNA) where: Base-Base interactions energy: -68.080 where: short stacking energy: -27.962 Base-Backbone interact. energy: -0.071 local terms energy: -26.848911 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -6.183 flat angles P-C4'-P energy: -0.845 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -95.171002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.171002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.199551 (E_RNA) where: Base-Base interactions energy: -65.546 where: short stacking energy: -28.597 Base-Backbone interact. energy: -0.176 local terms energy: -29.478209 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -3.803 flat angles P-C4'-P energy: -3.798 tors. eta vs tors. theta energy: -6.385 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -87.022795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.061950 (E_RNA) where: Base-Base interactions energy: -57.411 where: short stacking energy: -22.770 Base-Backbone interact. energy: -0.297 local terms energy: -29.353704 where: bonds (distance) C4'-P energy: -5.200 bonds (distance) P-C4' energy: -7.063 flat angles C4'-P-C4' energy: -6.881 flat angles P-C4'-P energy: -3.965 tors. eta vs tors. theta energy: -6.246 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: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -80.381131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.381131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.381131 (E_RNA) where: Base-Base interactions energy: -53.960 where: short stacking energy: -24.728 Base-Backbone interact. energy: -0.000 local terms energy: -26.420568 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -6.063 flat angles C4'-P-C4' energy: -5.774 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -110.509151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.509151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.556082 (E_RNA) where: Base-Base interactions energy: -67.914 where: short stacking energy: -28.117 Base-Backbone interact. energy: -1.018 local terms energy: -41.624345 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -106.918784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.918784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.959165 (E_RNA) where: Base-Base interactions energy: -75.260 where: short stacking energy: -32.342 Base-Backbone interact. energy: 0.402 local terms energy: -32.100923 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -6.731 flat angles C4'-P-C4' energy: -3.816 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -7.592 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -104.695343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.695343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716256 (E_RNA) where: Base-Base interactions energy: -71.169 where: short stacking energy: -30.991 Base-Backbone interact. energy: 0.327 local terms energy: -33.874136 where: bonds (distance) C4'-P energy: -6.441 bonds (distance) P-C4' energy: -6.284 flat angles C4'-P-C4' energy: -7.004 flat angles P-C4'-P energy: -5.233 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -101.083609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.083609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.083609 (E_RNA) where: Base-Base interactions energy: -68.519 where: short stacking energy: -26.914 Base-Backbone interact. energy: 0.707 local terms energy: -33.271866 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -5.276 flat angles C4'-P-C4' energy: -7.688 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -100.131788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.131788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138578 (E_RNA) where: Base-Base interactions energy: -64.388 where: short stacking energy: -26.459 Base-Backbone interact. energy: -0.223 local terms energy: -35.527614 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.268 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -99.446890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.446890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.593391 (E_RNA) where: Base-Base interactions energy: -64.248 where: short stacking energy: -26.031 Base-Backbone interact. energy: -0.001 local terms energy: -35.343961 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -8.041 flat angles P-C4'-P energy: -4.357 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -99.399033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.399033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.399033 (E_RNA) where: Base-Base interactions energy: -64.714 where: short stacking energy: -22.615 Base-Backbone interact. energy: -0.056 local terms energy: -34.629324 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -94.089913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.089913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.119845 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -25.147 Base-Backbone interact. energy: -0.152 local terms energy: -32.735355 where: bonds (distance) C4'-P energy: -6.558 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -4.835 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -94.440844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.440844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.470718 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -29.227 Base-Backbone interact. energy: -0.285 local terms energy: -26.845456 where: bonds (distance) C4'-P energy: -2.334 bonds (distance) P-C4' energy: -6.526 flat angles C4'-P-C4' energy: -7.094 flat angles P-C4'-P energy: -2.025 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -89.003249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.003249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.003249 (E_RNA) where: Base-Base interactions energy: -57.191 where: short stacking energy: -21.739 Base-Backbone interact. energy: -0.007 local terms energy: -31.804677 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -5.295 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -5.286 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -106.856116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.856116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.856116 (E_RNA) where: Base-Base interactions energy: -72.434 where: short stacking energy: -30.201 Base-Backbone interact. energy: -0.589 local terms energy: -33.833076 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -3.066 tors. eta vs tors. theta energy: -7.230 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -108.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.551081 (E_RNA) where: Base-Base interactions energy: -71.988 where: short stacking energy: -30.166 Base-Backbone interact. energy: -1.052 local terms energy: -35.511155 where: bonds (distance) C4'-P energy: -5.581 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.373 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -107.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.012373 (E_RNA) where: Base-Base interactions energy: -70.504 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.014 local terms energy: -36.495026 where: bonds (distance) C4'-P energy: -8.549 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -8.556 flat angles P-C4'-P energy: -4.253 tors. eta vs tors. theta energy: -7.967 Dist. restrs. and SS energy: 0.000 (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: 18 Temperature: 1.050000 Total energy: -104.344665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.344665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.344665 (E_RNA) where: Base-Base interactions energy: -68.058 where: short stacking energy: -24.876 Base-Backbone interact. energy: -0.061 local terms energy: -36.225610 where: bonds (distance) C4'-P energy: -5.892 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -7.120 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -8.867 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -101.859952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.859952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.888001 (E_RNA) where: Base-Base interactions energy: -64.983 where: short stacking energy: -25.367 Base-Backbone interact. energy: -0.000 local terms energy: -36.904781 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -7.700 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -6.355 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: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -102.096614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.096614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.276210 (E_RNA) where: Base-Base interactions energy: -66.900 where: short stacking energy: -25.608 Base-Backbone interact. energy: -0.271 local terms energy: -35.105785 where: bonds (distance) C4'-P energy: -7.791 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.899 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -94.191904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.191904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397516 (E_RNA) where: Base-Base interactions energy: -61.075 where: short stacking energy: -29.835 Base-Backbone interact. energy: -0.010 local terms energy: -33.312232 where: bonds (distance) C4'-P energy: -5.431 bonds (distance) P-C4' energy: -6.315 flat angles C4'-P-C4' energy: -7.575 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -8.379 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -89.597313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.615285 (E_RNA) where: Base-Base interactions energy: -64.945 where: short stacking energy: -26.870 Base-Backbone interact. energy: -0.191 local terms energy: -24.479510 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -3.726 flat angles C4'-P-C4' energy: -6.040 flat angles P-C4'-P energy: -1.452 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -96.048908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.048908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.048964 (E_RNA) where: Base-Base interactions energy: -59.261 where: short stacking energy: -23.712 Base-Backbone interact. energy: -1.331 local terms energy: -35.457032 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.832 flat angles P-C4'-P energy: -3.866 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: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -88.788413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.788413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.822706 (E_RNA) where: Base-Base interactions energy: -59.006 where: short stacking energy: -22.137 Base-Backbone interact. energy: -0.345 local terms energy: -29.471608 where: bonds (distance) C4'-P energy: -4.834 bonds (distance) P-C4' energy: -8.514 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -107.002802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.010954 (E_RNA) where: Base-Base interactions energy: -71.795 where: short stacking energy: -30.079 Base-Backbone interact. energy: -0.302 local terms energy: -34.914399 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -6.941 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -7.340 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -106.465169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.465169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.525952 (E_RNA) where: Base-Base interactions energy: -69.963 where: short stacking energy: -25.359 Base-Backbone interact. energy: -0.315 local terms energy: -36.248483 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.644 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -4.222 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -106.058693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.058693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.068776 (E_RNA) where: Base-Base interactions energy: -67.008 where: short stacking energy: -28.155 Base-Backbone interact. energy: -1.694 local terms energy: -37.367267 where: bonds (distance) C4'-P energy: -5.795 bonds (distance) P-C4' energy: -8.125 flat angles C4'-P-C4' energy: -7.458 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -9.489 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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -100.602656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.602656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.609674 (E_RNA) where: Base-Base interactions energy: -66.625 where: short stacking energy: -27.259 Base-Backbone interact. energy: -0.124 local terms energy: -33.860683 where: bonds (distance) C4'-P energy: -6.459 bonds (distance) P-C4' energy: -5.181 flat angles C4'-P-C4' energy: -9.027 flat angles P-C4'-P energy: -3.821 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -101.343511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.343511 (E_RNA) where: Base-Base interactions energy: -65.933 where: short stacking energy: -29.839 Base-Backbone interact. energy: -0.046 local terms energy: -35.364068 where: bonds (distance) C4'-P energy: -4.607 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -6.168 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -103.570083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.570083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.576528 (E_RNA) where: Base-Base interactions energy: -69.090 where: short stacking energy: -27.532 Base-Backbone interact. energy: -0.922 local terms energy: -33.565390 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -7.750 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -4.043 tors. eta vs tors. theta energy: -4.777 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: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -98.413535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.654019 (E_RNA) where: Base-Base interactions energy: -64.614 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.001 local terms energy: -34.039287 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -7.815 flat angles C4'-P-C4' energy: -7.230 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -4.978 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: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -91.918404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.948125 (E_RNA) where: Base-Base interactions energy: -60.698 where: short stacking energy: -29.783 Base-Backbone interact. energy: -0.327 local terms energy: -30.922361 where: bonds (distance) C4'-P energy: -6.193 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -1.608 tors. eta vs tors. theta energy: -7.478 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -91.251131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.251131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.251131 (E_RNA) where: Base-Base interactions energy: -62.165 where: short stacking energy: -26.938 Base-Backbone interact. energy: -0.297 local terms energy: -28.788843 where: bonds (distance) C4'-P energy: -5.253 bonds (distance) P-C4' energy: -5.279 flat angles C4'-P-C4' energy: -5.321 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -81.682147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.682147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.150289 (E_RNA) where: Base-Base interactions energy: -58.189 where: short stacking energy: -22.181 Base-Backbone interact. energy: 0.655 local terms energy: -24.616387 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.291 flat angles C4'-P-C4' energy: -5.932 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: 0.414 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -109.133298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.133298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.133298 (E_RNA) where: Base-Base interactions energy: -69.341 where: short stacking energy: -31.404 Base-Backbone interact. energy: -1.011 local terms energy: -38.781787 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -9.546 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -6.534 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: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -104.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.652596 (E_RNA) where: Base-Base interactions energy: -68.774 where: short stacking energy: -24.933 Base-Backbone interact. energy: 0.280 local terms energy: -36.158235 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -101.386583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.386583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.475717 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -29.668 Base-Backbone interact. energy: -0.001 local terms energy: -37.040747 where: bonds (distance) C4'-P energy: -6.264 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -7.722 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -8.074 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -100.868350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.930571 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.006 local terms energy: -32.305050 where: bonds (distance) C4'-P energy: -5.728 bonds (distance) P-C4' energy: -6.383 flat angles C4'-P-C4' energy: -7.024 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -9.050 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: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -109.049487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.049487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.049487 (E_RNA) where: Base-Base interactions energy: -74.994 where: short stacking energy: -30.791 Base-Backbone interact. energy: -0.000 local terms energy: -34.055057 where: bonds (distance) C4'-P energy: -7.005 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -8.357 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -5.954 Dist. restrs. and SS energy: 0.000 (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: 20 Temperature: 1.150000 Total energy: -101.106395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.106395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.141015 (E_RNA) where: Base-Base interactions energy: -67.456 where: short stacking energy: -31.160 Base-Backbone interact. energy: -1.114 local terms energy: -32.570828 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -7.759 flat angles C4'-P-C4' energy: -4.173 flat angles P-C4'-P energy: -5.742 tors. eta vs tors. theta energy: -8.232 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -97.212319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.212319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.212319 (E_RNA) where: Base-Base interactions energy: -64.681 where: short stacking energy: -25.437 Base-Backbone interact. energy: -1.746 local terms energy: -30.785804 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -2.627 tors. eta vs tors. theta energy: -5.838 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -97.728450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.728450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.769755 (E_RNA) where: Base-Base interactions energy: -65.876 where: short stacking energy: -27.654 Base-Backbone interact. energy: -1.121 local terms energy: -30.773159 where: bonds (distance) C4'-P energy: -3.974 bonds (distance) P-C4' energy: -7.594 flat angles C4'-P-C4' energy: -6.609 flat angles P-C4'-P energy: -6.018 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -89.979745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.979745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.150547 (E_RNA) where: Base-Base interactions energy: -62.920 where: short stacking energy: -24.738 Base-Backbone interact. energy: -1.126 local terms energy: -26.104410 where: bonds (distance) C4'-P energy: -3.697 bonds (distance) P-C4' energy: -8.840 flat angles C4'-P-C4' energy: -3.772 flat angles P-C4'-P energy: -5.338 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -91.156077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.156077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.206542 (E_RNA) where: Base-Base interactions energy: -57.233 where: short stacking energy: -23.375 Base-Backbone interact. energy: -0.038 local terms energy: -33.934794 where: bonds (distance) C4'-P energy: -5.307 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.080 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: -6.234 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: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -109.899596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.899596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.917757 (E_RNA) where: Base-Base interactions energy: -71.053 where: short stacking energy: -31.267 Base-Backbone interact. energy: -1.236 local terms energy: -37.629059 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -8.385 flat angles P-C4'-P energy: -5.588 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -107.969742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.969742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969742 (E_RNA) where: Base-Base interactions energy: -72.478 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.952 local terms energy: -34.539805 where: bonds (distance) C4'-P energy: -7.986 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.683 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -7.077 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -105.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.858255 (E_RNA) where: Base-Base interactions energy: -72.050 where: short stacking energy: -30.626 Base-Backbone interact. energy: -1.040 local terms energy: -32.767760 where: bonds (distance) C4'-P energy: -6.301 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.429 flat angles P-C4'-P energy: -2.638 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -105.268340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.268340 (E_RNA) where: Base-Base interactions energy: -71.914 where: short stacking energy: -34.667 Base-Backbone interact. energy: -0.041 local terms energy: -33.313041 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -8.087 flat angles C4'-P-C4' energy: -2.564 flat angles P-C4'-P energy: -6.082 tors. eta vs tors. theta energy: -8.556 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: 5, replica: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -101.811781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.811781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.830563 (E_RNA) where: Base-Base interactions energy: -72.010 where: short stacking energy: -29.810 Base-Backbone interact. energy: 0.997 local terms energy: -30.817252 where: bonds (distance) C4'-P energy: -7.792 bonds (distance) P-C4' energy: -6.879 flat angles C4'-P-C4' energy: -4.722 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -101.034225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.034225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.086520 (E_RNA) where: Base-Base interactions energy: -70.101 where: short stacking energy: -29.663 Base-Backbone interact. energy: -0.351 local terms energy: -30.633872 where: bonds (distance) C4'-P energy: -5.261 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -6.800 flat angles P-C4'-P energy: -3.877 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -96.892313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.892313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.909602 (E_RNA) where: Base-Base interactions energy: -64.604 where: short stacking energy: -21.069 Base-Backbone interact. energy: -0.078 local terms energy: -32.227820 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -8.406 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -3.945 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: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -100.266620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.266620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.288084 (E_RNA) where: Base-Base interactions energy: -65.127 where: short stacking energy: -23.936 Base-Backbone interact. energy: -0.336 local terms energy: -34.825143 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -6.911 flat angles C4'-P-C4' energy: -8.000 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -5.908 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -95.925365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.925365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.925365 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -27.922 Base-Backbone interact. energy: -0.741 local terms energy: -27.939394 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -6.609 flat angles C4'-P-C4' energy: -6.167 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -4.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -90.312743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.312743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.329068 (E_RNA) where: Base-Base interactions energy: -60.431 where: short stacking energy: -21.365 Base-Backbone interact. energy: -0.034 local terms energy: -29.863925 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -3.989 flat angles C4'-P-C4' energy: -7.407 flat angles P-C4'-P energy: -4.709 tors. eta vs tors. theta energy: -5.780 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: 22 Temperature: 0.900000 Total energy: -107.835635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.835635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.835635 (E_RNA) where: Base-Base interactions energy: -70.948 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.458 local terms energy: -36.430042 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.847 flat angles P-C4'-P energy: -4.592 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -106.106619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.106619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.106619 (E_RNA) where: Base-Base interactions energy: -71.173 where: short stacking energy: -29.430 Base-Backbone interact. energy: -0.001 local terms energy: -34.933545 where: bonds (distance) C4'-P energy: -8.652 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -6.656 flat angles P-C4'-P energy: -4.104 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: -0.000 (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: 22 Temperature: 1.000000 Total energy: -104.945263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.945263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.946789 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.660 local terms energy: -37.888570 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -8.118 flat angles C4'-P-C4' energy: -8.958 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -6.334 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -105.424563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.527479 (E_RNA) where: Base-Base interactions energy: -70.813 where: short stacking energy: -29.429 Base-Backbone interact. energy: -1.541 local terms energy: -33.173354 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -103.158692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.158692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.171578 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.356 local terms energy: -35.095660 where: bonds (distance) C4'-P energy: -7.278 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -6.318 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: -7.275 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -102.259489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.259489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.259489 (E_RNA) where: Base-Base interactions energy: -70.381 where: short stacking energy: -29.231 Base-Backbone interact. energy: -0.273 local terms energy: -31.605011 where: bonds (distance) C4'-P energy: -8.283 bonds (distance) P-C4' energy: -8.876 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -1.879 tors. eta vs tors. theta energy: -5.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -99.075160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.075160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.087835 (E_RNA) where: Base-Base interactions energy: -62.941 where: short stacking energy: -23.925 Base-Backbone interact. energy: -1.128 local terms energy: -35.018204 where: bonds (distance) C4'-P energy: -6.060 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -7.802 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -92.962750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.962750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.148512 (E_RNA) where: Base-Base interactions energy: -61.905 where: short stacking energy: -24.282 Base-Backbone interact. energy: -1.801 local terms energy: -29.442527 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -5.537 flat angles C4'-P-C4' energy: -4.254 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -7.554 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -91.061127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.061127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.075310 (E_RNA) where: Base-Base interactions energy: -61.271 where: short stacking energy: -23.269 Base-Backbone interact. energy: -1.417 local terms energy: -28.387432 where: bonds (distance) C4'-P energy: -3.879 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -6.527 flat angles P-C4'-P energy: -6.259 tors. eta vs tors. theta energy: -4.263 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -52.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -55.369479 (E_RNA) where: Base-Base interactions energy: -25.900 where: short stacking energy: -17.138 Base-Backbone interact. energy: -0.032 local terms energy: -29.437079 where: bonds (distance) C4'-P energy: -8.093 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -3.355 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -107.299536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.299536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.325353 (E_RNA) where: Base-Base interactions energy: -74.258 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.000 local terms energy: -33.067614 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -3.655 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -108.390513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.390513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.390513 (E_RNA) where: Base-Base interactions energy: -74.109 where: short stacking energy: -32.110 Base-Backbone interact. energy: -1.678 local terms energy: -32.603661 where: bonds (distance) C4'-P energy: -8.706 bonds (distance) P-C4' energy: -5.485 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -106.235149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.235149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.296061 (E_RNA) where: Base-Base interactions energy: -70.301 where: short stacking energy: -29.204 Base-Backbone interact. energy: 1.414 local terms energy: -37.409275 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -106.708182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.708182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.830633 (E_RNA) where: Base-Base interactions energy: -73.163 where: short stacking energy: -31.975 Base-Backbone interact. energy: -2.465 local terms energy: -31.202861 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -6.857 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -3.177 tors. eta vs tors. theta energy: -6.838 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -101.897834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.897834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.916014 (E_RNA) where: Base-Base interactions energy: -68.738 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.041 local terms energy: -33.136355 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -6.255 flat angles C4'-P-C4' energy: -5.179 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: -8.248 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -100.819636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.819636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.822765 (E_RNA) where: Base-Base interactions energy: -69.181 where: short stacking energy: -28.023 Base-Backbone interact. energy: -0.764 local terms energy: -30.877781 where: bonds (distance) C4'-P energy: -4.620 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.885 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -4.941 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -97.866912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.866912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.916210 (E_RNA) where: Base-Base interactions energy: -64.546 where: short stacking energy: -26.784 Base-Backbone interact. energy: -0.364 local terms energy: -33.006418 where: bonds (distance) C4'-P energy: -4.616 bonds (distance) P-C4' energy: -6.897 flat angles C4'-P-C4' energy: -7.358 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -98.832044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.832044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.256989 (E_RNA) where: Base-Base interactions energy: -64.816 where: short stacking energy: -27.979 Base-Backbone interact. energy: -0.063 local terms energy: -34.377579 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -2.201 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -92.494489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.494489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.665919 (E_RNA) where: Base-Base interactions energy: -57.532 where: short stacking energy: -24.438 Base-Backbone interact. energy: -0.671 local terms energy: -34.462899 where: bonds (distance) C4'-P energy: -6.289 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -7.015 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -94.122994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.122994 (E_RNA) where: Base-Base interactions energy: -66.761 where: short stacking energy: -22.551 Base-Backbone interact. energy: -0.302 local terms energy: -27.059736 where: bonds (distance) C4'-P energy: -2.633 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -2.903 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -108.875991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.875991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875991 (E_RNA) where: Base-Base interactions energy: -71.222 where: short stacking energy: -28.947 Base-Backbone interact. energy: -1.048 local terms energy: -36.605170 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -7.531 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -103.341149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.341149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.364146 (E_RNA) where: Base-Base interactions energy: -68.303 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.000 local terms energy: -35.061063 where: bonds (distance) C4'-P energy: -7.402 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -108.846005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.846005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.846005 (E_RNA) where: Base-Base interactions energy: -70.029 where: short stacking energy: -31.730 Base-Backbone interact. energy: -0.459 local terms energy: -38.357719 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.781 flat angles C4'-P-C4' energy: -6.180 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -7.954 Dist. restrs. and SS energy: -0.000 (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: 24 Temperature: 1.050000 Total energy: -102.608225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.608225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.654687 (E_RNA) where: Base-Base interactions energy: -66.062 where: short stacking energy: -22.169 Base-Backbone interact. energy: -0.365 local terms energy: -36.227512 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.647 flat angles C4'-P-C4' energy: -8.347 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -6.094 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -100.533008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.533008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.580941 (E_RNA) where: Base-Base interactions energy: -64.086 where: short stacking energy: -24.800 Base-Backbone interact. energy: 0.770 local terms energy: -37.264989 where: bonds (distance) C4'-P energy: -7.613 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -7.774 flat angles P-C4'-P energy: -5.115 tors. eta vs tors. theta energy: -7.986 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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -101.372239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.372239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.372239 (E_RNA) where: Base-Base interactions energy: -67.188 where: short stacking energy: -25.372 Base-Backbone interact. energy: -0.338 local terms energy: -33.845762 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -8.152 flat angles P-C4'-P energy: -2.572 tors. eta vs tors. theta energy: -6.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -98.066333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.066333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.067662 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -30.872 Base-Backbone interact. energy: -0.000 local terms energy: -29.684444 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -3.568 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -97.247327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.247327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.285486 (E_RNA) where: Base-Base interactions energy: -67.346 where: short stacking energy: -26.625 Base-Backbone interact. energy: -0.415 local terms energy: -29.524515 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -3.837 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -77.951311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.951311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.994114 (E_RNA) where: Base-Base interactions energy: -54.132 where: short stacking energy: -18.674 Base-Backbone interact. energy: -0.092 local terms energy: -23.769992 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -3.365 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -1.820 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -86.915309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.915309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.036953 (E_RNA) where: Base-Base interactions energy: -58.110 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.088 local terms energy: -28.838989 where: bonds (distance) C4'-P energy: -7.134 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -4.095 flat angles P-C4'-P energy: -4.519 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -108.597885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.597885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.646902 (E_RNA) where: Base-Base interactions energy: -70.914 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.307 local terms energy: -37.425544 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -7.207 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: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -108.636115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.636115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.693051 (E_RNA) where: Base-Base interactions energy: -71.859 where: short stacking energy: -28.917 Base-Backbone interact. energy: -1.324 local terms energy: -35.510464 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -6.554 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -8.934 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: 2 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -101.541724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.541724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.541724 (E_RNA) where: Base-Base interactions energy: -65.629 where: short stacking energy: -28.708 Base-Backbone interact. energy: -0.036 local terms energy: -35.876842 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -6.378 tors. eta vs tors. theta energy: -6.069 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -100.772956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.772956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.865048 (E_RNA) where: Base-Base interactions energy: -66.865 where: short stacking energy: -28.792 Base-Backbone interact. energy: -0.982 local terms energy: -33.018259 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -100.248586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.248586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.318060 (E_RNA) where: Base-Base interactions energy: -64.796 where: short stacking energy: -21.067 Base-Backbone interact. energy: -0.788 local terms energy: -34.733954 where: bonds (distance) C4'-P energy: -8.760 bonds (distance) P-C4' energy: -7.262 flat angles C4'-P-C4' energy: -7.068 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -104.167022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.167022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.191187 (E_RNA) where: Base-Base interactions energy: -69.625 where: short stacking energy: -26.659 Base-Backbone interact. energy: -0.093 local terms energy: -34.473553 where: bonds (distance) C4'-P energy: -9.136 bonds (distance) P-C4' energy: -6.259 flat angles C4'-P-C4' energy: -6.216 flat angles P-C4'-P energy: -5.631 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -99.837018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.858952 (E_RNA) where: Base-Base interactions energy: -62.652 where: short stacking energy: -30.632 Base-Backbone interact. energy: -0.224 local terms energy: -36.983376 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -8.199 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -99.143138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.143138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.182206 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -28.554 Base-Backbone interact. energy: -0.016 local terms energy: -32.973518 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.492 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -5.653 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -93.018266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.018266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.018266 (E_RNA) where: Base-Base interactions energy: -64.042 where: short stacking energy: -24.788 Base-Backbone interact. energy: -1.010 local terms energy: -27.966256 where: bonds (distance) C4'-P energy: -4.293 bonds (distance) P-C4' energy: -4.240 flat angles C4'-P-C4' energy: -8.129 flat angles P-C4'-P energy: -3.362 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -81.993351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.993351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.057974 (E_RNA) where: Base-Base interactions energy: -56.910 where: short stacking energy: -22.910 Base-Backbone interact. energy: -1.467 local terms energy: -23.680896 where: bonds (distance) C4'-P energy: -4.288 bonds (distance) P-C4' energy: -7.038 flat angles C4'-P-C4' energy: -6.407 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -2.033 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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -109.006203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.006203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.006203 (E_RNA) where: Base-Base interactions energy: -72.423 where: short stacking energy: -30.406 Base-Backbone interact. energy: -0.365 local terms energy: -36.217823 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -9.122 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: -0.000 (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: 26 Temperature: 0.950000 Total energy: -106.784562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.784562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.784562 (E_RNA) where: Base-Base interactions energy: -72.049 where: short stacking energy: -27.411 Base-Backbone interact. energy: -1.389 local terms energy: -33.346238 where: bonds (distance) C4'-P energy: -6.006 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.716 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -103.246247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.246247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.246247 (E_RNA) where: Base-Base interactions energy: -65.585 where: short stacking energy: -26.544 Base-Backbone interact. energy: -1.504 local terms energy: -36.156977 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -6.608 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 0.000 (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: 26 Temperature: 1.050000 Total energy: -100.361096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.361096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505674 (E_RNA) where: Base-Base interactions energy: -68.925 where: short stacking energy: -30.931 Base-Backbone interact. energy: -0.004 local terms energy: -31.576240 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -6.219 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -5.911 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: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -97.546695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.546695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.697697 (E_RNA) where: Base-Base interactions energy: -62.567 where: short stacking energy: -25.746 Base-Backbone interact. energy: -0.080 local terms energy: -35.050286 where: bonds (distance) C4'-P energy: -6.233 bonds (distance) P-C4' energy: -8.368 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -94.075806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.075806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.075806 (E_RNA) where: Base-Base interactions energy: -59.198 where: short stacking energy: -21.611 Base-Backbone interact. energy: -0.002 local terms energy: -34.876471 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -5.846 flat angles P-C4'-P energy: -5.005 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -95.275504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.275504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.355684 (E_RNA) where: Base-Base interactions energy: -60.904 where: short stacking energy: -23.118 Base-Backbone interact. energy: -1.453 local terms energy: -32.998688 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -4.567 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -92.909782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.909782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.970956 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -22.690 Base-Backbone interact. energy: 1.067 local terms energy: -33.674207 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.023 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -3.391 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -98.466030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.466030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.466030 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -24.943 Base-Backbone interact. energy: -0.632 local terms energy: -32.735479 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -5.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -93.254683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.254683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.255369 (E_RNA) where: Base-Base interactions energy: -66.703 where: short stacking energy: -25.415 Base-Backbone interact. energy: -0.095 local terms energy: -26.457800 where: bonds (distance) C4'-P energy: -3.895 bonds (distance) P-C4' energy: -5.534 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -110.869275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.869275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.869275 (E_RNA) where: Base-Base interactions energy: -69.102 where: short stacking energy: -28.230 Base-Backbone interact. energy: -1.480 local terms energy: -40.287743 where: bonds (distance) C4'-P energy: -7.312 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -8.313 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -8.718 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: 2, replica: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -103.818445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.818445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.858457 (E_RNA) where: Base-Base interactions energy: -64.865 where: short stacking energy: -25.702 Base-Backbone interact. energy: -0.219 local terms energy: -38.774075 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -6.525 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -102.209922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.209922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.265564 (E_RNA) where: Base-Base interactions energy: -66.466 where: short stacking energy: -28.322 Base-Backbone interact. energy: -1.130 local terms energy: -34.669669 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.692 flat angles C4'-P-C4' energy: -8.899 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -103.951140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.951140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.001453 (E_RNA) where: Base-Base interactions energy: -68.594 where: short stacking energy: -29.602 Base-Backbone interact. energy: -2.427 local terms energy: -32.980899 where: bonds (distance) C4'-P energy: -5.447 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -8.176 flat angles P-C4'-P energy: -6.165 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -101.989893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.989893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.031785 (E_RNA) where: Base-Base interactions energy: -65.203 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.001 local terms energy: -36.828493 where: bonds (distance) C4'-P energy: -6.632 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: -9.226 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -97.251466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.251466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.251466 (E_RNA) where: Base-Base interactions energy: -62.900 where: short stacking energy: -25.738 Base-Backbone interact. energy: -0.007 local terms energy: -34.344952 where: bonds (distance) C4'-P energy: -7.253 bonds (distance) P-C4' energy: -6.839 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -93.195971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.195971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.227429 (E_RNA) where: Base-Base interactions energy: -57.567 where: short stacking energy: -25.713 Base-Backbone interact. energy: -0.009 local terms energy: -35.652106 where: bonds (distance) C4'-P energy: -6.798 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: -7.630 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -100.517587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.517587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.517587 (E_RNA) where: Base-Base interactions energy: -63.284 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.000 local terms energy: -37.233289 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -8.940 flat angles P-C4'-P energy: -4.134 tors. eta vs tors. theta energy: -7.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -87.386817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.386817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.501382 (E_RNA) where: Base-Base interactions energy: -61.296 where: short stacking energy: -25.899 Base-Backbone interact. energy: -0.112 local terms energy: -26.093484 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -4.843 flat angles C4'-P-C4' energy: -5.386 flat angles P-C4'-P energy: -2.441 tors. eta vs tors. theta energy: -5.765 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -82.537163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.537163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.538132 (E_RNA) where: Base-Base interactions energy: -58.171 where: short stacking energy: -20.342 Base-Backbone interact. energy: -0.137 local terms energy: -24.230909 where: bonds (distance) C4'-P energy: -4.873 bonds (distance) P-C4' energy: -6.896 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -105.057294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.057294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.057294 (E_RNA) where: Base-Base interactions energy: -70.075 where: short stacking energy: -28.574 Base-Backbone interact. energy: -0.046 local terms energy: -34.935783 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.864 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -3.648 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: 2, replica: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -105.194538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.194538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.315011 (E_RNA) where: Base-Base interactions energy: -70.085 where: short stacking energy: -28.189 Base-Backbone interact. energy: -1.327 local terms energy: -33.903479 where: bonds (distance) C4'-P energy: -4.516 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -9.866 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: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -109.274322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.274322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.300803 (E_RNA) where: Base-Base interactions energy: -71.180 where: short stacking energy: -27.327 Base-Backbone interact. energy: -0.000 local terms energy: -38.119872 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -8.774 flat angles C4'-P-C4' energy: -5.314 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: -9.302 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: 7 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -105.131686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.131686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.131686 (E_RNA) where: Base-Base interactions energy: -68.952 where: short stacking energy: -28.940 Base-Backbone interact. energy: -0.999 local terms energy: -35.181011 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.885 flat angles C4'-P-C4' energy: -8.260 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -107.343219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.343219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.343219 (E_RNA) where: Base-Base interactions energy: -67.607 where: short stacking energy: -28.496 Base-Backbone interact. energy: -1.585 local terms energy: -38.151440 where: bonds (distance) C4'-P energy: -8.495 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -8.528 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -97.481294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.481294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.739819 (E_RNA) where: Base-Base interactions energy: -59.683 where: short stacking energy: -21.204 Base-Backbone interact. energy: -0.995 local terms energy: -37.061483 where: bonds (distance) C4'-P energy: -5.874 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.245 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -98.117974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.117974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.117974 (E_RNA) where: Base-Base interactions energy: -68.186 where: short stacking energy: -28.303 Base-Backbone interact. energy: -0.051 local terms energy: -29.881524 where: bonds (distance) C4'-P energy: -6.593 bonds (distance) P-C4' energy: -5.386 flat angles C4'-P-C4' energy: -7.877 flat angles P-C4'-P energy: -3.723 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -96.355437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.355437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.529605 (E_RNA) where: Base-Base interactions energy: -63.418 where: short stacking energy: -25.158 Base-Backbone interact. energy: -0.201 local terms energy: -32.910556 where: bonds (distance) C4'-P energy: -4.061 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.069 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -8.358 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: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -94.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.422597 (E_RNA) where: Base-Base interactions energy: -62.614 where: short stacking energy: -27.279 Base-Backbone interact. energy: -0.045 local terms energy: -31.763422 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -5.062 flat angles P-C4'-P energy: -3.005 tors. eta vs tors. theta energy: -5.980 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -96.255654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.255654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.417173 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -23.480 Base-Backbone interact. energy: -0.470 local terms energy: -32.248480 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -6.545 flat angles C4'-P-C4' energy: -7.903 flat angles P-C4'-P energy: -2.462 tors. eta vs tors. theta energy: -7.743 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -107.591791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.591791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.591791 (E_RNA) where: Base-Base interactions energy: -70.305 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.581 local terms energy: -36.705175 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -8.863 flat angles C4'-P-C4' energy: -3.534 flat angles P-C4'-P energy: -5.982 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -107.323171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.323171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496308 (E_RNA) where: Base-Base interactions energy: -72.285 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.304 local terms energy: -34.906679 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -7.830 flat angles C4'-P-C4' energy: -6.006 flat angles P-C4'-P energy: -6.298 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -105.200508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.200508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.200508 (E_RNA) where: Base-Base interactions energy: -71.207 where: short stacking energy: -28.552 Base-Backbone interact. energy: -1.445 local terms energy: -32.548822 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -9.814 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -4.676 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: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -104.053419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.053419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084926 (E_RNA) where: Base-Base interactions energy: -69.954 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.000 local terms energy: -34.130656 where: bonds (distance) C4'-P energy: -7.029 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.907 flat angles P-C4'-P energy: -2.209 tors. eta vs tors. theta energy: -8.353 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: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -103.678946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.783745 (E_RNA) where: Base-Base interactions energy: -66.069 where: short stacking energy: -27.198 Base-Backbone interact. energy: -1.417 local terms energy: -36.298075 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.326 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -8.390 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -97.008188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.008188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.008188 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -24.976 Base-Backbone interact. energy: -0.498 local terms energy: -33.143297 where: bonds (distance) C4'-P energy: -7.579 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -4.936 flat angles P-C4'-P energy: -5.058 tors. eta vs tors. theta energy: -6.218 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -96.259729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.259729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.408208 (E_RNA) where: Base-Base interactions energy: -63.734 where: short stacking energy: -24.921 Base-Backbone interact. energy: -0.000 local terms energy: -32.673735 where: bonds (distance) C4'-P energy: -7.092 bonds (distance) P-C4' energy: -7.509 flat angles C4'-P-C4' energy: -6.163 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -100.912008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.912008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.947641 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -28.167 Base-Backbone interact. energy: -0.018 local terms energy: -34.859135 where: bonds (distance) C4'-P energy: -6.599 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -8.227 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -7.750 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -95.876363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.876363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.019122 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -28.249 Base-Backbone interact. energy: -0.760 local terms energy: -29.575082 where: bonds (distance) C4'-P energy: -4.571 bonds (distance) P-C4' energy: -4.594 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -4.040 tors. eta vs tors. theta energy: -8.521 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -92.512900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.512900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.624305 (E_RNA) where: Base-Base interactions energy: -58.899 where: short stacking energy: -24.463 Base-Backbone interact. energy: -0.000 local terms energy: -33.725220 where: bonds (distance) C4'-P energy: -3.866 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -3.804 tors. eta vs tors. theta energy: -8.670 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -111.623383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.623383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.623383 (E_RNA) where: Base-Base interactions energy: -74.216 where: short stacking energy: -31.566 Base-Backbone interact. energy: -1.418 local terms energy: -35.989391 where: bonds (distance) C4'-P energy: -6.843 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -7.337 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -112.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.512842 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -32.452 Base-Backbone interact. energy: -1.032 local terms energy: -37.664110 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -6.964 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -7.643 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: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -102.068370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.068370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.068370 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -25.598 Base-Backbone interact. energy: -0.095 local terms energy: -35.665299 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.505 flat angles C4'-P-C4' energy: -7.548 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -7.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -102.845189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.845189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.845189 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -29.441 Base-Backbone interact. energy: -0.919 local terms energy: -34.600384 where: bonds (distance) C4'-P energy: -7.534 bonds (distance) P-C4' energy: -7.174 flat angles C4'-P-C4' energy: -7.661 flat angles P-C4'-P energy: -5.460 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -103.752157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.752157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838904 (E_RNA) where: Base-Base interactions energy: -69.408 where: short stacking energy: -31.203 Base-Backbone interact. energy: -0.655 local terms energy: -33.775348 where: bonds (distance) C4'-P energy: -6.434 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -3.916 tors. eta vs tors. theta energy: -7.931 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -92.137167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.137167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.258177 (E_RNA) where: Base-Base interactions energy: -62.636 where: short stacking energy: -21.665 Base-Backbone interact. energy: -0.075 local terms energy: -29.546868 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.417 flat angles C4'-P-C4' energy: -4.382 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -95.532511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.532511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.532511 (E_RNA) where: Base-Base interactions energy: -64.485 where: short stacking energy: -26.833 Base-Backbone interact. energy: -0.054 local terms energy: -30.993634 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (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: 30 Temperature: 1.250000 Total energy: -90.080018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.080018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.083389 (E_RNA) where: Base-Base interactions energy: -60.961 where: short stacking energy: -22.097 Base-Backbone interact. energy: 1.247 local terms energy: -30.370056 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -6.037 flat angles P-C4'-P energy: -5.474 tors. eta vs tors. theta energy: -4.757 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -97.507220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.507220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.610818 (E_RNA) where: Base-Base interactions energy: -63.146 where: short stacking energy: -23.064 Base-Backbone interact. energy: 0.456 local terms energy: -34.921120 where: bonds (distance) C4'-P energy: -7.435 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.966 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -6.629 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -92.489230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.489230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.493402 (E_RNA) where: Base-Base interactions energy: -61.094 where: short stacking energy: -23.847 Base-Backbone interact. energy: -0.046 local terms energy: -31.353862 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -6.706 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -2.834 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -104.206844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.206844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.241584 (E_RNA) where: Base-Base interactions energy: -69.177 where: short stacking energy: -28.851 Base-Backbone interact. energy: -1.372 local terms energy: -33.692990 where: bonds (distance) C4'-P energy: -7.671 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -7.792 flat angles P-C4'-P energy: -5.376 tors. eta vs tors. theta energy: -6.046 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: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -100.801668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.801668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.859126 (E_RNA) where: Base-Base interactions energy: -67.467 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.850 local terms energy: -32.542410 where: bonds (distance) C4'-P energy: -4.156 bonds (distance) P-C4' energy: -6.411 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -8.509 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: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -107.687117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.687117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745548 (E_RNA) where: Base-Base interactions energy: -69.703 where: short stacking energy: -30.571 Base-Backbone interact. energy: -1.576 local terms energy: -36.465617 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -7.724 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -101.135522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.135522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.135522 (E_RNA) where: Base-Base interactions energy: -72.773 where: short stacking energy: -30.674 Base-Backbone interact. energy: -0.168 local terms energy: -28.195381 where: bonds (distance) C4'-P energy: -4.727 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -5.508 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: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -104.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.493067 (E_RNA) where: Base-Base interactions energy: -69.535 where: short stacking energy: -28.250 Base-Backbone interact. energy: -0.955 local terms energy: -34.003248 where: bonds (distance) C4'-P energy: -6.080 bonds (distance) P-C4' energy: -7.689 flat angles C4'-P-C4' energy: -7.216 flat angles P-C4'-P energy: -4.958 tors. eta vs tors. theta energy: -8.060 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -96.752321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.752321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.913737 (E_RNA) where: Base-Base interactions energy: -66.932 where: short stacking energy: -25.282 Base-Backbone interact. energy: -0.059 local terms energy: -29.922634 where: bonds (distance) C4'-P energy: -6.321 bonds (distance) P-C4' energy: -6.404 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -7.242 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: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -94.824426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.824426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.865624 (E_RNA) where: Base-Base interactions energy: -59.805 where: short stacking energy: -21.908 Base-Backbone interact. energy: -0.174 local terms energy: -34.886377 where: bonds (distance) C4'-P energy: -5.021 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -92.499862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.499862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.499862 (E_RNA) where: Base-Base interactions energy: -60.494 where: short stacking energy: -17.549 Base-Backbone interact. energy: -0.222 local terms energy: -31.784530 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -5.989 flat angles P-C4'-P energy: -4.250 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: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -92.662486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.662486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.662486 (E_RNA) where: Base-Base interactions energy: -60.338 where: short stacking energy: -24.154 Base-Backbone interact. energy: -0.002 local terms energy: -32.321945 where: bonds (distance) C4'-P energy: -6.123 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -7.226 Dist. restrs. and SS energy: 0.000 (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: 31 Temperature: 1.350000 Total energy: -89.638851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.638851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.688041 (E_RNA) where: Base-Base interactions energy: -62.298 where: short stacking energy: -22.983 Base-Backbone interact. energy: 0.057 local terms energy: -27.447303 where: bonds (distance) C4'-P energy: -7.506 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -5.881 flat angles P-C4'-P energy: -0.975 tors. eta vs tors. theta energy: -5.302 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -108.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.843921 (E_RNA) where: Base-Base interactions energy: -70.309 where: short stacking energy: -30.409 Base-Backbone interact. energy: -1.098 local terms energy: -37.436948 where: bonds (distance) C4'-P energy: -6.595 bonds (distance) P-C4' energy: -9.035 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -5.946 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -106.033862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.033862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.119728 (E_RNA) where: Base-Base interactions energy: -68.720 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.678 local terms energy: -36.721900 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -8.393 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: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -104.024048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.024048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.042679 (E_RNA) where: Base-Base interactions energy: -66.271 where: short stacking energy: -25.408 Base-Backbone interact. energy: -1.537 local terms energy: -36.234822 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -6.324 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -6.395 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: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -105.281558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.281558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.281558 (E_RNA) where: Base-Base interactions energy: -68.856 where: short stacking energy: -27.909 Base-Backbone interact. energy: -0.021 local terms energy: -36.404969 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -4.701 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: -0.000 (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: 32 Temperature: 1.100000 Total energy: -93.670518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.678739 (E_RNA) where: Base-Base interactions energy: -64.481 where: short stacking energy: -24.741 Base-Backbone interact. energy: -0.000 local terms energy: -29.197823 where: bonds (distance) C4'-P energy: -4.765 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.585 flat angles P-C4'-P energy: -2.929 tors. eta vs tors. theta energy: -6.096 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: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -100.400683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.400683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.558689 (E_RNA) where: Base-Base interactions energy: -66.643 where: short stacking energy: -25.849 Base-Backbone interact. energy: -0.003 local terms energy: -33.912558 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.095 flat angles P-C4'-P energy: -4.455 tors. eta vs tors. theta energy: -7.559 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -94.930062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.930062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.989208 (E_RNA) where: Base-Base interactions energy: -64.791 where: short stacking energy: -29.121 Base-Backbone interact. energy: -0.055 local terms energy: -30.142861 where: bonds (distance) C4'-P energy: -2.778 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.460 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -6.713 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: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -95.994075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.994075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.112891 (E_RNA) where: Base-Base interactions energy: -62.195 where: short stacking energy: -25.747 Base-Backbone interact. energy: -2.239 local terms energy: -31.679002 where: bonds (distance) C4'-P energy: -6.462 bonds (distance) P-C4' energy: -7.598 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -3.659 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: 9, replica: 5 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -89.765747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.765747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.773624 (E_RNA) where: Base-Base interactions energy: -59.538 where: short stacking energy: -22.636 Base-Backbone interact. energy: -0.990 local terms energy: -29.246111 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -4.239 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -87.628675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.628675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.628675 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -23.611 Base-Backbone interact. energy: -0.026 local terms energy: -28.902476 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -4.365 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -4.965 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -108.990578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.990578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.080668 (E_RNA) where: Base-Base interactions energy: -71.096 where: short stacking energy: -26.784 Base-Backbone interact. energy: -1.092 local terms energy: -36.893068 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.709 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -7.620 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -107.244802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.244802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.244802 (E_RNA) where: Base-Base interactions energy: -69.336 where: short stacking energy: -28.044 Base-Backbone interact. energy: -0.029 local terms energy: -37.879537 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -7.832 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -108.305547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.305547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.305547 (E_RNA) where: Base-Base interactions energy: -71.133 where: short stacking energy: -31.025 Base-Backbone interact. energy: -0.592 local terms energy: -36.580440 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -6.778 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -7.760 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -104.071240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.071240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.159128 (E_RNA) where: Base-Base interactions energy: -70.872 where: short stacking energy: -32.320 Base-Backbone interact. energy: -0.604 local terms energy: -32.683784 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.998 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -5.914 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -103.456782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.456782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.519358 (E_RNA) where: Base-Base interactions energy: -67.157 where: short stacking energy: -29.390 Base-Backbone interact. energy: -1.157 local terms energy: -35.205379 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -5.639 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -7.209 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -102.821239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.821239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.861311 (E_RNA) where: Base-Base interactions energy: -71.190 where: short stacking energy: -30.836 Base-Backbone interact. energy: -0.365 local terms energy: -31.306153 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: -6.906 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: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -99.146389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.146389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.231545 (E_RNA) where: Base-Base interactions energy: -71.182 where: short stacking energy: -30.383 Base-Backbone interact. energy: -1.254 local terms energy: -26.795881 where: bonds (distance) C4'-P energy: -6.504 bonds (distance) P-C4' energy: -5.253 flat angles C4'-P-C4' energy: -5.337 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -6.917 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: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -99.019027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.019027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060861 (E_RNA) where: Base-Base interactions energy: -66.848 where: short stacking energy: -26.643 Base-Backbone interact. energy: 0.542 local terms energy: -32.755493 where: bonds (distance) C4'-P energy: -8.581 bonds (distance) P-C4' energy: -7.960 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -96.345244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.345244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.357539 (E_RNA) where: Base-Base interactions energy: -72.451 where: short stacking energy: -33.196 Base-Backbone interact. energy: -0.000 local terms energy: -23.906621 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -5.437 flat angles C4'-P-C4' energy: -3.882 flat angles P-C4'-P energy: -2.142 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -91.474940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.474940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.700166 (E_RNA) where: Base-Base interactions energy: -61.169 where: short stacking energy: -24.639 Base-Backbone interact. energy: -0.755 local terms energy: -29.776354 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -8.364 flat angles C4'-P-C4' energy: -4.177 flat angles P-C4'-P energy: -3.859 tors. eta vs tors. theta energy: -7.084 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -110.776601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.776601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.776601 (E_RNA) where: Base-Base interactions energy: -73.892 where: short stacking energy: -31.120 Base-Backbone interact. energy: -0.877 local terms energy: -36.007373 where: bonds (distance) C4'-P energy: -7.604 bonds (distance) P-C4' energy: -7.724 flat angles C4'-P-C4' energy: -7.318 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -104.937982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.937982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.937982 (E_RNA) where: Base-Base interactions energy: -68.701 where: short stacking energy: -26.674 Base-Backbone interact. energy: -0.107 local terms energy: -36.130524 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -102.017780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.017780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.018759 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -25.295 Base-Backbone interact. energy: -1.739 local terms energy: -35.763500 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -9.245 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -4.770 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -104.020418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.020418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.115350 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -28.141 Base-Backbone interact. energy: -0.487 local terms energy: -36.237929 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -7.725 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -8.988 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -106.834076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.834076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.855185 (E_RNA) where: Base-Base interactions energy: -72.317 where: short stacking energy: -31.525 Base-Backbone interact. energy: -0.037 local terms energy: -34.501354 where: bonds (distance) C4'-P energy: -7.328 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -6.504 flat angles P-C4'-P energy: -2.486 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -95.410677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.410677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.454167 (E_RNA) where: Base-Base interactions energy: -67.296 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.078 local terms energy: -28.080612 where: bonds (distance) C4'-P energy: -7.100 bonds (distance) P-C4' energy: -7.492 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -3.720 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -102.368704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.368704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.469079 (E_RNA) where: Base-Base interactions energy: -67.965 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.002 local terms energy: -34.502634 where: bonds (distance) C4'-P energy: -5.722 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -99.678350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.678350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.724847 (E_RNA) where: Base-Base interactions energy: -62.782 where: short stacking energy: -25.231 Base-Backbone interact. energy: -0.498 local terms energy: -36.444653 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.597 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -4.270 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -94.399236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.574795 (E_RNA) where: Base-Base interactions energy: -61.504 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.615 local terms energy: -32.456358 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -6.264 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -4.798 tors. eta vs tors. theta energy: -6.103 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -90.587767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.587767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.602885 (E_RNA) where: Base-Base interactions energy: -63.506 where: short stacking energy: -28.426 Base-Backbone interact. energy: -0.000 local terms energy: -27.097207 where: bonds (distance) C4'-P energy: -4.395 bonds (distance) P-C4' energy: -3.480 flat angles C4'-P-C4' energy: -6.990 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -110.042749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.042749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.058732 (E_RNA) where: Base-Base interactions energy: -75.187 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.529 local terms energy: -34.342594 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -5.727 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -6.686 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -105.873622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.883655 (E_RNA) where: Base-Base interactions energy: -71.222 where: short stacking energy: -27.966 Base-Backbone interact. energy: -0.000 local terms energy: -34.661239 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -5.810 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -102.435072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.438681 (E_RNA) where: Base-Base interactions energy: -65.302 where: short stacking energy: -21.981 Base-Backbone interact. energy: -0.105 local terms energy: -37.032579 where: bonds (distance) C4'-P energy: -6.202 bonds (distance) P-C4' energy: -9.109 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -7.326 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: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -98.446869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.446869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.478441 (E_RNA) where: Base-Base interactions energy: -66.942 where: short stacking energy: -27.173 Base-Backbone interact. energy: -0.530 local terms energy: -31.006800 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -3.314 tors. eta vs tors. theta energy: -7.901 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -100.565347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.565347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.578370 (E_RNA) where: Base-Base interactions energy: -65.145 where: short stacking energy: -31.745 Base-Backbone interact. energy: -0.196 local terms energy: -35.237942 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -6.224 flat angles C4'-P-C4' energy: -8.440 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -6.134 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -100.872359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.872359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.872359 (E_RNA) where: Base-Base interactions energy: -64.584 where: short stacking energy: -27.697 Base-Backbone interact. energy: -0.723 local terms energy: -35.566175 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -5.717 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -96.171592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.171592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.486296 (E_RNA) where: Base-Base interactions energy: -65.177 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.114 local terms energy: -31.195158 where: bonds (distance) C4'-P energy: -5.664 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -6.642 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -5.987 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -99.967525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.967525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.219366 (E_RNA) where: Base-Base interactions energy: -62.093 where: short stacking energy: -28.113 Base-Backbone interact. energy: -1.275 local terms energy: -36.851012 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.454 flat angles C4'-P-C4' energy: -6.365 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -7.647 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -87.988251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.988251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.109280 (E_RNA) where: Base-Base interactions energy: -60.816 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.155 local terms energy: -27.138873 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -1.759 flat angles P-C4'-P energy: -5.367 tors. eta vs tors. theta energy: -4.173 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -93.325329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.325329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.325329 (E_RNA) where: Base-Base interactions energy: -65.296 where: short stacking energy: -26.525 Base-Backbone interact. energy: -0.019 local terms energy: -28.010843 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -5.437 flat angles C4'-P-C4' energy: -6.215 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -4.738 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: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -105.531131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.531131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.644710 (E_RNA) where: Base-Base interactions energy: -72.442 where: short stacking energy: -30.735 Base-Backbone interact. energy: -0.701 local terms energy: -32.501617 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -6.194 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -107.527100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.527100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.558931 (E_RNA) where: Base-Base interactions energy: -70.056 where: short stacking energy: -26.483 Base-Backbone interact. energy: -0.101 local terms energy: -37.401731 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -8.894 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -7.919 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: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -107.467589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.529576 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.913 local terms energy: -35.551736 where: bonds (distance) C4'-P energy: -7.816 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -108.884125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.893143 (E_RNA) where: Base-Base interactions energy: -73.623 where: short stacking energy: -30.452 Base-Backbone interact. energy: -0.269 local terms energy: -35.001366 where: bonds (distance) C4'-P energy: -7.315 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.964 flat angles P-C4'-P energy: -3.794 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -102.113016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.113016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.113016 (E_RNA) where: Base-Base interactions energy: -70.053 where: short stacking energy: -27.404 Base-Backbone interact. energy: -1.561 local terms energy: -30.499729 where: bonds (distance) C4'-P energy: -4.425 bonds (distance) P-C4' energy: -8.612 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -5.635 Dist. restrs. and SS energy: -0.000 (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: 36 Temperature: 1.150000 Total energy: -99.124203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.124203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.304932 (E_RNA) where: Base-Base interactions energy: -66.187 where: short stacking energy: -25.476 Base-Backbone interact. energy: -0.198 local terms energy: -32.919405 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -8.425 flat angles C4'-P-C4' energy: -7.512 flat angles P-C4'-P energy: -4.465 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -103.656813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.656813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.748523 (E_RNA) where: Base-Base interactions energy: -69.214 where: short stacking energy: -32.339 Base-Backbone interact. energy: -2.040 local terms energy: -32.493710 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -6.816 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -6.308 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: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -95.166076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.166076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.183921 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -24.095 Base-Backbone interact. energy: -1.203 local terms energy: -32.528395 where: bonds (distance) C4'-P energy: -9.153 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.283 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -90.973686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.973686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.179876 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -25.854 Base-Backbone interact. energy: -0.391 local terms energy: -28.077878 where: bonds (distance) C4'-P energy: -5.564 bonds (distance) P-C4' energy: -5.668 flat angles C4'-P-C4' energy: -6.106 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -68.436590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.436590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.848217 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -19.572 Base-Backbone interact. energy: -0.031 local terms energy: -20.194729 where: bonds (distance) C4'-P energy: -3.804 bonds (distance) P-C4' energy: -3.960 flat angles C4'-P-C4' energy: -4.497 flat angles P-C4'-P energy: -5.669 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -110.429602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.429602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.463933 (E_RNA) where: Base-Base interactions energy: -73.346 where: short stacking energy: -30.350 Base-Backbone interact. energy: -1.212 local terms energy: -35.906351 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -4.955 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -7.638 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -108.314851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.314851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362487 (E_RNA) where: Base-Base interactions energy: -71.143 where: short stacking energy: -29.023 Base-Backbone interact. energy: -0.281 local terms energy: -36.938910 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -8.390 flat angles P-C4'-P energy: -3.884 tors. eta vs tors. theta energy: -8.061 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -101.233605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.233605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285614 (E_RNA) where: Base-Base interactions energy: -66.378 where: short stacking energy: -26.268 Base-Backbone interact. energy: -0.026 local terms energy: -34.881345 where: bonds (distance) C4'-P energy: -6.093 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -5.256 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: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -101.762753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.762753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.938999 (E_RNA) where: Base-Base interactions energy: -65.834 where: short stacking energy: -27.777 Base-Backbone interact. energy: -0.612 local terms energy: -35.493510 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -7.652 flat angles C4'-P-C4' energy: -8.181 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -8.736 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -103.040416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.040416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.040416 (E_RNA) where: Base-Base interactions energy: -71.760 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.697 local terms energy: -30.583139 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -6.483 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -6.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -93.685336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.777036 (E_RNA) where: Base-Base interactions energy: -59.632 where: short stacking energy: -22.661 Base-Backbone interact. energy: -1.023 local terms energy: -33.122811 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.519 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -4.524 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -100.501825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.501825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.625826 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -26.785 Base-Backbone interact. energy: -0.164 local terms energy: -33.937127 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -8.832 flat angles P-C4'-P energy: -3.468 tors. eta vs tors. theta energy: -5.105 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -97.381416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.381416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381416 (E_RNA) where: Base-Base interactions energy: -63.083 where: short stacking energy: -27.304 Base-Backbone interact. energy: -0.834 local terms energy: -33.464491 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -1.880 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: -0.000 (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: 37 Temperature: 1.300000 Total energy: -93.391277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.391277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.403452 (E_RNA) where: Base-Base interactions energy: -60.666 where: short stacking energy: -23.759 Base-Backbone interact. energy: -0.628 local terms energy: -32.110181 where: bonds (distance) C4'-P energy: -6.097 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -5.019 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -89.995824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.995824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.029391 (E_RNA) where: Base-Base interactions energy: -58.733 where: short stacking energy: -22.506 Base-Backbone interact. energy: 0.225 local terms energy: -31.521041 where: bonds (distance) C4'-P energy: -5.175 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.307 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -6.223 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -106.301532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.301532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.301532 (E_RNA) where: Base-Base interactions energy: -68.415 where: short stacking energy: -28.474 Base-Backbone interact. energy: -0.503 local terms energy: -37.382983 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -7.545 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -8.155 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: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -104.821735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.821735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.828244 (E_RNA) where: Base-Base interactions energy: -67.700 where: short stacking energy: -27.483 Base-Backbone interact. energy: -0.041 local terms energy: -37.086963 where: bonds (distance) C4'-P energy: -8.528 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.120 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -105.489644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.489644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.571856 (E_RNA) where: Base-Base interactions energy: -67.736 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.939 local terms energy: -36.897027 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -7.627 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -103.654693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.654693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.705378 (E_RNA) where: Base-Base interactions energy: -68.833 where: short stacking energy: -25.978 Base-Backbone interact. energy: -0.411 local terms energy: -34.460843 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.597 flat angles C4'-P-C4' energy: -7.543 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -7.225 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: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -102.449013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.449013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.449013 (E_RNA) where: Base-Base interactions energy: -68.558 where: short stacking energy: -29.875 Base-Backbone interact. energy: -1.003 local terms energy: -32.887715 where: bonds (distance) C4'-P energy: -7.943 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -5.066 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -97.993178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.993178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.993178 (E_RNA) where: Base-Base interactions energy: -67.323 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.169 local terms energy: -30.500855 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -4.818 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -104.512531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.512531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.589823 (E_RNA) where: Base-Base interactions energy: -69.350 where: short stacking energy: -36.138 Base-Backbone interact. energy: 0.094 local terms energy: -35.333540 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -4.410 flat angles C4'-P-C4' energy: -9.303 flat angles P-C4'-P energy: -6.685 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -100.672134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.672134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.679393 (E_RNA) where: Base-Base interactions energy: -67.175 where: short stacking energy: -26.246 Base-Backbone interact. energy: -0.000 local terms energy: -33.504554 where: bonds (distance) C4'-P energy: -7.596 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -8.342 flat angles P-C4'-P energy: -2.070 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -93.984279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.984279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.030331 (E_RNA) where: Base-Base interactions energy: -64.612 where: short stacking energy: -25.864 Base-Backbone interact. energy: -1.317 local terms energy: -28.100549 where: bonds (distance) C4'-P energy: -4.066 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -4.382 flat angles P-C4'-P energy: -3.999 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -85.385684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.385684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.548911 (E_RNA) where: Base-Base interactions energy: -56.904 where: short stacking energy: -25.201 Base-Backbone interact. energy: -0.762 local terms energy: -27.882175 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -3.483 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: -5.828 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: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -108.206157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.219487 (E_RNA) where: Base-Base interactions energy: -71.741 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.003 local terms energy: -36.475698 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -5.463 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -8.386 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -105.321526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.757621 (E_RNA) where: Base-Base interactions energy: -68.088 where: short stacking energy: -25.941 Base-Backbone interact. energy: -0.000 local terms energy: -37.669233 where: bonds (distance) C4'-P energy: -6.951 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.495 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -6.945 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -106.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736674 (E_RNA) where: Base-Base interactions energy: -69.107 where: short stacking energy: -27.745 Base-Backbone interact. energy: -0.004 local terms energy: -37.625359 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -8.770 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -7.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -102.593293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.593293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.658752 (E_RNA) where: Base-Base interactions energy: -71.061 where: short stacking energy: -30.408 Base-Backbone interact. energy: -0.000 local terms energy: -31.597580 where: bonds (distance) C4'-P energy: -5.005 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -100.231907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.357664 (E_RNA) where: Base-Base interactions energy: -67.614 where: short stacking energy: -28.100 Base-Backbone interact. energy: -0.025 local terms energy: -32.719449 where: bonds (distance) C4'-P energy: -6.876 bonds (distance) P-C4' energy: -6.445 flat angles C4'-P-C4' energy: -8.336 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -107.092964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.092964 (E_RNA) where: Base-Base interactions energy: -70.512 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.854 local terms energy: -35.726414 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -5.573 flat angles C4'-P-C4' energy: -6.953 flat angles P-C4'-P energy: -6.159 tors. eta vs tors. theta energy: -8.716 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: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -103.998412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.998412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.006454 (E_RNA) where: Base-Base interactions energy: -69.464 where: short stacking energy: -30.158 Base-Backbone interact. energy: -1.721 local terms energy: -32.821137 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -6.526 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -4.294 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -91.416278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.416278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.416278 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.004 local terms energy: -32.670222 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -2.347 tors. eta vs tors. theta energy: -7.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -94.417701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.417701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.439778 (E_RNA) where: Base-Base interactions energy: -62.105 where: short stacking energy: -21.157 Base-Backbone interact. energy: -0.570 local terms energy: -31.764698 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -6.350 flat angles C4'-P-C4' energy: -5.804 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -94.838838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.838838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.862570 (E_RNA) where: Base-Base interactions energy: -66.171 where: short stacking energy: -25.918 Base-Backbone interact. energy: -0.000 local terms energy: -28.691363 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -5.047 flat angles C4'-P-C4' energy: -5.926 flat angles P-C4'-P energy: -3.548 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -108.415720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.415720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.415720 (E_RNA) where: Base-Base interactions energy: -72.170 where: short stacking energy: -30.938 Base-Backbone interact. energy: -0.519 local terms energy: -35.726950 where: bonds (distance) C4'-P energy: -6.201 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -6.591 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -104.749781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.749781 (E_RNA) where: Base-Base interactions energy: -71.221 where: short stacking energy: -34.060 Base-Backbone interact. energy: -0.000 local terms energy: -33.528864 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.333 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -101.250988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.250988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.260384 (E_RNA) where: Base-Base interactions energy: -66.084 where: short stacking energy: -27.497 Base-Backbone interact. energy: -0.092 local terms energy: -35.085028 where: bonds (distance) C4'-P energy: -7.614 bonds (distance) P-C4' energy: -8.057 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -106.675516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.675516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.675516 (E_RNA) where: Base-Base interactions energy: -69.422 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.771 local terms energy: -36.482200 where: bonds (distance) C4'-P energy: -4.205 bonds (distance) P-C4' energy: -7.396 flat angles C4'-P-C4' energy: -8.145 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -9.179 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: 5, replica: 5 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -104.433396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.433396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.464845 (E_RNA) where: Base-Base interactions energy: -70.849 where: short stacking energy: -28.713 Base-Backbone interact. energy: -1.213 local terms energy: -32.402786 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.834 flat angles P-C4'-P energy: -3.819 tors. eta vs tors. theta energy: -7.545 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -94.646913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.646913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.783355 (E_RNA) where: Base-Base interactions energy: -59.138 where: short stacking energy: -28.293 Base-Backbone interact. energy: 0.052 local terms energy: -35.697066 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.072 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -7.177 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: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -98.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.591349 (E_RNA) where: Base-Base interactions energy: -62.873 where: short stacking energy: -25.790 Base-Backbone interact. energy: -0.003 local terms energy: -35.715680 where: bonds (distance) C4'-P energy: -7.684 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -8.846 flat angles P-C4'-P energy: -5.491 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: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -95.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.002998 (E_RNA) where: Base-Base interactions energy: -58.321 where: short stacking energy: -19.327 Base-Backbone interact. energy: -0.667 local terms energy: -36.014513 where: bonds (distance) C4'-P energy: -7.314 bonds (distance) P-C4' energy: -8.833 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.505 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -91.874998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.874998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.884007 (E_RNA) where: Base-Base interactions energy: -58.467 where: short stacking energy: -25.010 Base-Backbone interact. energy: -0.436 local terms energy: -32.981370 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.086 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -93.209951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.209951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.252949 (E_RNA) where: Base-Base interactions energy: -62.013 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.001 local terms energy: -31.238898 where: bonds (distance) C4'-P energy: -7.704 bonds (distance) P-C4' energy: -6.876 flat angles C4'-P-C4' energy: -6.584 flat angles P-C4'-P energy: -2.826 tors. eta vs tors. theta energy: -7.250 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -108.198036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.247792 (E_RNA) where: Base-Base interactions energy: -72.092 where: short stacking energy: -29.039 Base-Backbone interact. energy: -0.835 local terms energy: -35.320389 where: bonds (distance) C4'-P energy: -7.961 bonds (distance) P-C4' energy: -5.124 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -5.269 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -109.852101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.852101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.852867 (E_RNA) where: Base-Base interactions energy: -72.574 where: short stacking energy: -29.572 Base-Backbone interact. energy: -1.274 local terms energy: -36.004818 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -7.181 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -105.433937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.433937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.537296 (E_RNA) where: Base-Base interactions energy: -68.822 where: short stacking energy: -27.021 Base-Backbone interact. energy: -1.236 local terms energy: -35.479212 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -8.544 flat angles C4'-P-C4' energy: -7.390 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -6.019 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -98.103450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.103450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.129029 (E_RNA) where: Base-Base interactions energy: -66.477 where: short stacking energy: -25.886 Base-Backbone interact. energy: -0.001 local terms energy: -31.651953 where: bonds (distance) C4'-P energy: -6.702 bonds (distance) P-C4' energy: -6.546 flat angles C4'-P-C4' energy: -7.159 flat angles P-C4'-P energy: -6.056 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -106.100481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.100481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.332076 (E_RNA) where: Base-Base interactions energy: -69.707 where: short stacking energy: -28.560 Base-Backbone interact. energy: -0.862 local terms energy: -35.762328 where: bonds (distance) C4'-P energy: -8.217 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -8.214 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -102.643285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.643285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.643285 (E_RNA) where: Base-Base interactions energy: -66.518 where: short stacking energy: -26.784 Base-Backbone interact. energy: -0.000 local terms energy: -36.125008 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -6.872 flat angles C4'-P-C4' energy: -6.653 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -9.360 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -93.582355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.582355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.582355 (E_RNA) where: Base-Base interactions energy: -65.090 where: short stacking energy: -26.417 Base-Backbone interact. energy: 0.322 local terms energy: -28.814715 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -4.747 flat angles C4'-P-C4' energy: -4.004 flat angles P-C4'-P energy: -5.774 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -97.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.774209 (E_RNA) where: Base-Base interactions energy: -62.490 where: short stacking energy: -25.216 Base-Backbone interact. energy: -0.392 local terms energy: -34.892540 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -5.409 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -5.493 tors. eta vs tors. theta energy: -6.915 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -84.874543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.874543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.874543 (E_RNA) where: Base-Base interactions energy: -57.998 where: short stacking energy: -23.629 Base-Backbone interact. energy: -0.014 local terms energy: -26.862761 where: bonds (distance) C4'-P energy: -2.819 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -3.311 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -92.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.822026 (E_RNA) where: Base-Base interactions energy: -64.244 where: short stacking energy: -27.573 Base-Backbone interact. energy: -0.010 local terms energy: -28.567995 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -7.183 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: 0.820 tors. eta vs tors. theta energy: -8.311 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -109.318213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.318213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.441629 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -32.277 Base-Backbone interact. energy: -0.171 local terms energy: -35.664380 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.427 flat angles P-C4'-P energy: -2.759 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -105.428715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.428715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.428715 (E_RNA) where: Base-Base interactions energy: -69.845 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.956 local terms energy: -34.627713 where: bonds (distance) C4'-P energy: -3.994 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.231 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: -9.073 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -108.584413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.584413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.667341 (E_RNA) where: Base-Base interactions energy: -69.708 where: short stacking energy: -29.180 Base-Backbone interact. energy: -1.802 local terms energy: -37.157171 where: bonds (distance) C4'-P energy: -7.020 bonds (distance) P-C4' energy: -8.383 flat angles C4'-P-C4' energy: -7.818 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -7.049 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: 4, replica: 7 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -103.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.645557 (E_RNA) where: Base-Base interactions energy: -69.982 where: short stacking energy: -29.336 Base-Backbone interact. energy: -0.122 local terms energy: -33.541912 where: bonds (distance) C4'-P energy: -6.582 bonds (distance) P-C4' energy: -6.744 flat angles C4'-P-C4' energy: -7.603 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -8.112 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -101.250291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.250291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.258977 (E_RNA) where: Base-Base interactions energy: -69.323 where: short stacking energy: -28.386 Base-Backbone interact. energy: -0.674 local terms energy: -31.262560 where: bonds (distance) C4'-P energy: -7.067 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -5.923 flat angles P-C4'-P energy: -3.998 tors. eta vs tors. theta energy: -5.900 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: -102.001425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.001425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.042400 (E_RNA) where: Base-Base interactions energy: -67.264 where: short stacking energy: -28.034 Base-Backbone interact. energy: -0.983 local terms energy: -33.794649 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -7.033 flat angles P-C4'-P energy: -3.599 tors. eta vs tors. theta energy: -5.937 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -98.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.318371 (E_RNA) where: Base-Base interactions energy: -63.184 where: short stacking energy: -21.493 Base-Backbone interact. energy: 0.702 local terms energy: -35.837149 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.885 flat angles P-C4'-P energy: -5.808 tors. eta vs tors. theta energy: -6.424 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -94.723412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.723412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.866533 (E_RNA) where: Base-Base interactions energy: -60.401 where: short stacking energy: -24.660 Base-Backbone interact. energy: -0.280 local terms energy: -34.184983 where: bonds (distance) C4'-P energy: -6.744 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -6.131 flat angles P-C4'-P energy: -4.270 tors. eta vs tors. theta energy: -7.465 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -90.214282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.214282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.312728 (E_RNA) where: Base-Base interactions energy: -57.874 where: short stacking energy: -17.696 Base-Backbone interact. energy: -0.044 local terms energy: -32.394832 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.771 flat angles C4'-P-C4' energy: -5.017 flat angles P-C4'-P energy: -3.357 tors. eta vs tors. theta energy: -6.908 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -85.573318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.573318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.573318 (E_RNA) where: Base-Base interactions energy: -60.220 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.001 local terms energy: -25.351661 where: bonds (distance) C4'-P energy: -5.041 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -6.423 flat angles P-C4'-P energy: -3.205 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -105.662280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.662280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.663140 (E_RNA) where: Base-Base interactions energy: -68.516 where: short stacking energy: -28.750 Base-Backbone interact. energy: -0.093 local terms energy: -37.053532 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -8.513 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -5.341 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: 43 Temperature: 0.950000 Total energy: -107.626699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.626699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708546 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -25.922 Base-Backbone interact. energy: -1.827 local terms energy: -38.953798 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -6.507 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -8.557 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: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -106.167184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.167184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240677 (E_RNA) where: Base-Base interactions energy: -66.136 where: short stacking energy: -27.315 Base-Backbone interact. energy: -2.317 local terms energy: -37.786985 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -7.049 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -8.473 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: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -105.376306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.376306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.424506 (E_RNA) where: Base-Base interactions energy: -69.751 where: short stacking energy: -28.398 Base-Backbone interact. energy: -1.447 local terms energy: -34.227365 where: bonds (distance) C4'-P energy: -8.015 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -5.414 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -8.000 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -97.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.693030 (E_RNA) where: Base-Base interactions energy: -66.642 where: short stacking energy: -25.344 Base-Backbone interact. energy: -1.716 local terms energy: -29.335115 where: bonds (distance) C4'-P energy: -4.276 bonds (distance) P-C4' energy: -7.265 flat angles C4'-P-C4' energy: -6.927 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -96.913051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.913051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.110954 (E_RNA) where: Base-Base interactions energy: -58.082 where: short stacking energy: -23.446 Base-Backbone interact. energy: -2.046 local terms energy: -36.982938 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -7.839 flat angles C4'-P-C4' energy: -7.362 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -6.367 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: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -95.218881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.218881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.373443 (E_RNA) where: Base-Base interactions energy: -65.211 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.111 local terms energy: -30.051153 where: bonds (distance) C4'-P energy: -5.820 bonds (distance) P-C4' energy: -7.665 flat angles C4'-P-C4' energy: -7.946 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -5.280 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: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -95.672400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.672400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.708724 (E_RNA) where: Base-Base interactions energy: -62.916 where: short stacking energy: -26.108 Base-Backbone interact. energy: -0.532 local terms energy: -32.260896 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -5.394 flat angles P-C4'-P energy: -4.780 tors. eta vs tors. theta energy: -6.195 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: 43 Temperature: 1.300000 Total energy: -92.203529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.203529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.263485 (E_RNA) where: Base-Base interactions energy: -66.727 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.432 local terms energy: -25.104284 where: bonds (distance) C4'-P energy: -4.061 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -4.600 flat angles P-C4'-P energy: -4.301 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -89.731717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.731717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.919503 (E_RNA) where: Base-Base interactions energy: -60.005 where: short stacking energy: -21.492 Base-Backbone interact. energy: -0.039 local terms energy: -29.875313 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -5.598 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -5.245 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -106.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.288125 (E_RNA) where: Base-Base interactions energy: -71.275 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.035 local terms energy: -34.978163 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.156 flat angles C4'-P-C4' energy: -6.635 flat angles P-C4'-P energy: -4.366 tors. eta vs tors. theta energy: -9.083 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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -111.630521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.630521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.630521 (E_RNA) where: Base-Base interactions energy: -73.828 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.305 local terms energy: -37.497778 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -7.431 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -105.646053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.646053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.646053 (E_RNA) where: Base-Base interactions energy: -71.111 where: short stacking energy: -28.895 Base-Backbone interact. energy: -0.177 local terms energy: -34.358099 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -7.298 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -102.678520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.678520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.841038 (E_RNA) where: Base-Base interactions energy: -67.657 where: short stacking energy: -25.729 Base-Backbone interact. energy: -0.001 local terms energy: -35.182639 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -6.829 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -6.879 tors. eta vs tors. theta energy: -7.933 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: 5, replica: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -101.999496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.999496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.019850 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -27.678 Base-Backbone interact. energy: -0.007 local terms energy: -31.894199 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -5.715 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -6.761 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -103.026369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.026369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.026369 (E_RNA) where: Base-Base interactions energy: -69.813 where: short stacking energy: -29.912 Base-Backbone interact. energy: -0.371 local terms energy: -32.841481 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.462 flat angles P-C4'-P energy: -3.095 tors. eta vs tors. theta energy: -6.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -91.930493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.930493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.949686 (E_RNA) where: Base-Base interactions energy: -57.711 where: short stacking energy: -22.089 Base-Backbone interact. energy: -0.001 local terms energy: -34.237644 where: bonds (distance) C4'-P energy: -8.068 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -5.728 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -6.611 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: 8 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -99.898958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.898958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.039767 (E_RNA) where: Base-Base interactions energy: -66.621 where: short stacking energy: -29.858 Base-Backbone interact. energy: -1.579 local terms energy: -31.840255 where: bonds (distance) C4'-P energy: -8.006 bonds (distance) P-C4' energy: -5.508 flat angles C4'-P-C4' energy: -7.481 flat angles P-C4'-P energy: -4.371 tors. eta vs tors. theta energy: -6.475 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: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -88.464299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.464299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.662195 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -25.184 Base-Backbone interact. energy: 0.693 local terms energy: -32.894163 where: bonds (distance) C4'-P energy: -7.547 bonds (distance) P-C4' energy: -5.535 flat angles C4'-P-C4' energy: -7.672 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -6.832 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: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -91.337004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.337004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.337004 (E_RNA) where: Base-Base interactions energy: -60.577 where: short stacking energy: -22.061 Base-Backbone interact. energy: -0.001 local terms energy: -30.758535 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -5.431 flat angles C4'-P-C4' energy: -7.828 flat angles P-C4'-P energy: -2.940 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -108.882414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.882414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.882414 (E_RNA) where: Base-Base interactions energy: -72.107 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.076 local terms energy: -36.699051 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.647 flat angles P-C4'-P energy: -4.911 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -110.244180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.244180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.244180 (E_RNA) where: Base-Base interactions energy: -73.885 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.960 local terms energy: -35.398939 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -104.892900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.892900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.903640 (E_RNA) where: Base-Base interactions energy: -68.574 where: short stacking energy: -27.899 Base-Backbone interact. energy: -0.448 local terms energy: -35.881440 where: bonds (distance) C4'-P energy: -6.954 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -6.312 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -8.223 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: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -102.360906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.360906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.392102 (E_RNA) where: Base-Base interactions energy: -66.897 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.604 local terms energy: -34.891662 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -102.758001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.758001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.824603 (E_RNA) where: Base-Base interactions energy: -67.972 where: short stacking energy: -28.975 Base-Backbone interact. energy: -0.916 local terms energy: -33.936526 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -6.361 flat angles P-C4'-P energy: -2.948 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -100.888434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.888434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.988956 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.001 local terms energy: -31.663730 where: bonds (distance) C4'-P energy: -5.672 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -7.719 flat angles P-C4'-P energy: -2.248 tors. eta vs tors. theta energy: -8.881 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -98.453093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.453093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.493524 (E_RNA) where: Base-Base interactions energy: -62.711 where: short stacking energy: -22.815 Base-Backbone interact. energy: -0.016 local terms energy: -35.766547 where: bonds (distance) C4'-P energy: -7.344 bonds (distance) P-C4' energy: -7.728 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -7.776 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -96.859853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.859853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.087614 (E_RNA) where: Base-Base interactions energy: -62.958 where: short stacking energy: -26.327 Base-Backbone interact. energy: -0.875 local terms energy: -33.254209 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -8.178 flat angles C4'-P-C4' energy: -8.679 flat angles P-C4'-P energy: -4.238 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -90.785906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.785906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.907828 (E_RNA) where: Base-Base interactions energy: -65.380 where: short stacking energy: -25.676 Base-Backbone interact. energy: -0.963 local terms energy: -24.564946 where: bonds (distance) C4'-P energy: -3.486 bonds (distance) P-C4' energy: -1.406 flat angles C4'-P-C4' energy: -7.255 flat angles P-C4'-P energy: -6.078 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -87.046630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.046630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.053473 (E_RNA) where: Base-Base interactions energy: -59.297 where: short stacking energy: -21.688 Base-Backbone interact. energy: -0.614 local terms energy: -27.141889 where: bonds (distance) C4'-P energy: -5.455 bonds (distance) P-C4' energy: -7.705 flat angles C4'-P-C4' energy: -4.852 flat angles P-C4'-P energy: -3.208 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -110.736596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.736596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.843370 (E_RNA) where: Base-Base interactions energy: -72.580 where: short stacking energy: -30.940 Base-Backbone interact. energy: -1.834 local terms energy: -36.428735 where: bonds (distance) C4'-P energy: -7.215 bonds (distance) P-C4' energy: -5.663 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -9.202 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -106.724541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.724541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.724541 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -29.724 Base-Backbone interact. energy: -0.017 local terms energy: -36.782857 where: bonds (distance) C4'-P energy: -7.001 bonds (distance) P-C4' energy: -8.422 flat angles C4'-P-C4' energy: -7.923 flat angles P-C4'-P energy: -4.513 tors. eta vs tors. theta energy: -8.924 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -105.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.534727 (E_RNA) where: Base-Base interactions energy: -71.569 where: short stacking energy: -30.283 Base-Backbone interact. energy: -0.534 local terms energy: -33.432099 where: bonds (distance) C4'-P energy: -4.628 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -4.442 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -104.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.398873 (E_RNA) where: Base-Base interactions energy: -65.826 where: short stacking energy: -26.681 Base-Backbone interact. energy: -1.214 local terms energy: -37.358593 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.435 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -101.509136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.527334 (E_RNA) where: Base-Base interactions energy: -63.843 where: short stacking energy: -25.818 Base-Backbone interact. energy: -0.003 local terms energy: -37.681199 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -6.062 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -104.397288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.397288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.445615 (E_RNA) where: Base-Base interactions energy: -71.426 where: short stacking energy: -26.725 Base-Backbone interact. energy: -0.913 local terms energy: -32.106123 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -6.591 flat angles C4'-P-C4' energy: -7.681 flat angles P-C4'-P energy: -4.559 tors. eta vs tors. theta energy: -5.136 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -99.389165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.389165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.566296 (E_RNA) where: Base-Base interactions energy: -63.605 where: short stacking energy: -23.482 Base-Backbone interact. energy: -0.097 local terms energy: -35.864349 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -7.704 flat angles P-C4'-P energy: -3.176 tors. eta vs tors. theta energy: -8.490 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -100.318279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.318279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.408138 (E_RNA) where: Base-Base interactions energy: -67.465 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.004 local terms energy: -32.939325 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.518 flat angles P-C4'-P energy: -6.878 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -95.191619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.191619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.201562 (E_RNA) where: Base-Base interactions energy: -62.676 where: short stacking energy: -21.941 Base-Backbone interact. energy: -0.326 local terms energy: -32.200102 where: bonds (distance) C4'-P energy: -6.371 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -8.198 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -4.092 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: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -77.896870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.896870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.048432 (E_RNA) where: Base-Base interactions energy: -44.442 where: short stacking energy: -19.661 Base-Backbone interact. energy: -0.001 local terms energy: -33.605557 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -8.541 flat angles C4'-P-C4' energy: -5.560 flat angles P-C4'-P energy: -5.172 tors. eta vs tors. theta energy: -6.852 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -109.882412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.882412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.961655 (E_RNA) where: Base-Base interactions energy: -71.345 where: short stacking energy: -29.389 Base-Backbone interact. energy: -0.102 local terms energy: -38.514501 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -5.562 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -103.304576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.304576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335217 (E_RNA) where: Base-Base interactions energy: -67.252 where: short stacking energy: -25.233 Base-Backbone interact. energy: -0.594 local terms energy: -35.488446 where: bonds (distance) C4'-P energy: -7.737 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.307 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -7.215 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -105.579313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.579313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.605875 (E_RNA) where: Base-Base interactions energy: -69.390 where: short stacking energy: -27.695 Base-Backbone interact. energy: -0.898 local terms energy: -35.317946 where: bonds (distance) C4'-P energy: -6.677 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -9.028 flat angles P-C4'-P energy: -3.846 tors. eta vs tors. theta energy: -8.163 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -104.674309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.674309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.681980 (E_RNA) where: Base-Base interactions energy: -70.154 where: short stacking energy: -26.899 Base-Backbone interact. energy: -0.007 local terms energy: -34.520745 where: bonds (distance) C4'-P energy: -8.843 bonds (distance) P-C4' energy: -5.438 flat angles C4'-P-C4' energy: -6.114 flat angles P-C4'-P energy: -4.492 tors. eta vs tors. theta energy: -9.635 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -105.888594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.888594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.929561 (E_RNA) where: Base-Base interactions energy: -69.330 where: short stacking energy: -28.748 Base-Backbone interact. energy: -1.623 local terms energy: -34.976840 where: bonds (distance) C4'-P energy: -4.825 bonds (distance) P-C4' energy: -8.119 flat angles C4'-P-C4' energy: -7.275 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -9.116 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -99.809105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.809105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.809105 (E_RNA) where: Base-Base interactions energy: -62.852 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.485 local terms energy: -36.471538 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -8.305 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -101.475735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.475735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532743 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.710 local terms energy: -31.520406 where: bonds (distance) C4'-P energy: -6.131 bonds (distance) P-C4' energy: -4.235 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -7.023 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -99.326956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.326956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.559692 (E_RNA) where: Base-Base interactions energy: -58.500 where: short stacking energy: -24.274 Base-Backbone interact. energy: -0.955 local terms energy: -40.104533 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -8.835 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -95.830984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.830984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.953471 (E_RNA) where: Base-Base interactions energy: -61.332 where: short stacking energy: -24.555 Base-Backbone interact. energy: -1.721 local terms energy: -32.900025 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -6.281 flat angles P-C4'-P energy: -4.853 tors. eta vs tors. theta energy: -4.452 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -87.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.265448 (E_RNA) where: Base-Base interactions energy: -58.258 where: short stacking energy: -20.968 Base-Backbone interact. energy: -0.095 local terms energy: -28.912675 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -5.013 flat angles C4'-P-C4' energy: -8.421 flat angles P-C4'-P energy: -4.435 tors. eta vs tors. theta energy: -5.179 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: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -105.056811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.056811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.056811 (E_RNA) where: Base-Base interactions energy: -68.810 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.942 local terms energy: -35.304102 where: bonds (distance) C4'-P energy: -7.221 bonds (distance) P-C4' energy: -9.069 flat angles C4'-P-C4' energy: -5.705 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -106.205954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.256380 (E_RNA) where: Base-Base interactions energy: -73.989 where: short stacking energy: -31.064 Base-Backbone interact. energy: -0.000 local terms energy: -32.267637 where: bonds (distance) C4'-P energy: -5.393 bonds (distance) P-C4' energy: -7.034 flat angles C4'-P-C4' energy: -6.839 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -7.008 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: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -107.740194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.740194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.740194 (E_RNA) where: Base-Base interactions energy: -70.575 where: short stacking energy: -28.137 Base-Backbone interact. energy: -1.648 local terms energy: -35.517228 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -5.797 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -7.863 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -100.494893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.494893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.517109 (E_RNA) where: Base-Base interactions energy: -66.656 where: short stacking energy: -25.256 Base-Backbone interact. energy: -0.179 local terms energy: -33.682291 where: bonds (distance) C4'-P energy: -8.797 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.710 flat angles P-C4'-P energy: -3.315 tors. eta vs tors. theta energy: -6.280 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -98.967327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.967327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.967327 (E_RNA) where: Base-Base interactions energy: -65.033 where: short stacking energy: -25.893 Base-Backbone interact. energy: -0.875 local terms energy: -33.059226 where: bonds (distance) C4'-P energy: -6.289 bonds (distance) P-C4' energy: -7.579 flat angles C4'-P-C4' energy: -8.595 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -95.584369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.614024 (E_RNA) where: Base-Base interactions energy: -64.621 where: short stacking energy: -24.542 Base-Backbone interact. energy: -0.104 local terms energy: -30.889044 where: bonds (distance) C4'-P energy: -7.646 bonds (distance) P-C4' energy: -8.091 flat angles C4'-P-C4' energy: -3.362 flat angles P-C4'-P energy: -2.585 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -101.308294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.308294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.346314 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -26.569 Base-Backbone interact. energy: -0.461 local terms energy: -33.062645 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -7.330 flat angles C4'-P-C4' energy: -8.410 flat angles P-C4'-P energy: -4.355 tors. eta vs tors. theta energy: -5.877 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -94.514445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.514445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.549443 (E_RNA) where: Base-Base interactions energy: -64.194 where: short stacking energy: -21.357 Base-Backbone interact. energy: -1.508 local terms energy: -28.847422 where: bonds (distance) C4'-P energy: -8.697 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -5.579 flat angles P-C4'-P energy: -3.372 tors. eta vs tors. theta energy: -4.979 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -90.746573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.746573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.791948 (E_RNA) where: Base-Base interactions energy: -59.649 where: short stacking energy: -24.019 Base-Backbone interact. energy: 0.499 local terms energy: -31.642336 where: bonds (distance) C4'-P energy: -6.069 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -7.503 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -96.709172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.709172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.769877 (E_RNA) where: Base-Base interactions energy: -59.380 where: short stacking energy: -25.291 Base-Backbone interact. energy: -0.084 local terms energy: -37.306060 where: bonds (distance) C4'-P energy: -8.325 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -5.771 flat angles P-C4'-P energy: -5.704 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -108.127988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.127988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250821 (E_RNA) where: Base-Base interactions energy: -71.355 where: short stacking energy: -31.828 Base-Backbone interact. energy: -1.866 local terms energy: -35.029440 where: bonds (distance) C4'-P energy: -6.992 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -5.701 tors. eta vs tors. theta energy: -7.477 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -106.329211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.329211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.329211 (E_RNA) where: Base-Base interactions energy: -72.739 where: short stacking energy: -30.661 Base-Backbone interact. energy: -0.407 local terms energy: -33.183316 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: -0.000 (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: 49 Temperature: 1.000000 Total energy: -101.650670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.650670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.938360 (E_RNA) where: Base-Base interactions energy: -64.486 where: short stacking energy: -25.327 Base-Backbone interact. energy: -0.007 local terms energy: -37.445122 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -9.818 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -4.289 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.288 (S_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: 49 Temperature: 1.050000 Total energy: -104.969974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.969974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.975969 (E_RNA) where: Base-Base interactions energy: -72.891 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.000 local terms energy: -32.085083 where: bonds (distance) C4'-P energy: -7.800 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -4.479 flat angles P-C4'-P energy: -5.880 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -99.219866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.219866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.428156 (E_RNA) where: Base-Base interactions energy: -66.861 where: short stacking energy: -24.408 Base-Backbone interact. energy: -0.000 local terms energy: -32.567551 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -3.254 flat angles P-C4'-P energy: -4.591 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -104.472140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.472140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.475723 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -23.643 Base-Backbone interact. energy: -0.438 local terms energy: -38.907647 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.585 flat angles C4'-P-C4' energy: -6.863 flat angles P-C4'-P energy: -5.722 tors. eta vs tors. theta energy: -8.662 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -96.490558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.490558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.607840 (E_RNA) where: Base-Base interactions energy: -62.784 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.021 local terms energy: -33.802831 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -2.121 tors. eta vs tors. theta energy: -7.495 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -99.966144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.997069 (E_RNA) where: Base-Base interactions energy: -65.998 where: short stacking energy: -27.678 Base-Backbone interact. energy: -1.171 local terms energy: -32.827890 where: bonds (distance) C4'-P energy: -3.772 bonds (distance) P-C4' energy: -7.637 flat angles C4'-P-C4' energy: -7.237 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -7.073 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: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -97.904320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.904320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.912295 (E_RNA) where: Base-Base interactions energy: -66.263 where: short stacking energy: -25.951 Base-Backbone interact. energy: -0.059 local terms energy: -31.590178 where: bonds (distance) C4'-P energy: -7.584 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -3.733 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -92.698787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.698787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.794022 (E_RNA) where: Base-Base interactions energy: -64.800 where: short stacking energy: -26.053 Base-Backbone interact. energy: -0.004 local terms energy: -27.989643 where: bonds (distance) C4'-P energy: -3.353 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -3.697 flat angles P-C4'-P energy: -4.439 tors. eta vs tors. theta energy: -7.413 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: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -107.927886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.927886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.927886 (E_RNA) where: Base-Base interactions energy: -68.257 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.967 local terms energy: -38.703433 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.893 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -104.783323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.783323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.793642 (E_RNA) where: Base-Base interactions energy: -67.083 where: short stacking energy: -26.850 Base-Backbone interact. energy: 0.401 local terms energy: -38.112059 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -8.387 flat angles P-C4'-P energy: -4.741 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -106.220778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.220778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.294399 (E_RNA) where: Base-Base interactions energy: -75.845 where: short stacking energy: -32.848 Base-Backbone interact. energy: -0.008 local terms energy: -30.441081 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -5.376 flat angles C4'-P-C4' energy: -9.065 flat angles P-C4'-P energy: 0.042 tors. eta vs tors. theta energy: -8.082 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: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -103.716868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.716868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.746100 (E_RNA) where: Base-Base interactions energy: -73.117 where: short stacking energy: -30.243 Base-Backbone interact. energy: 1.249 local terms energy: -31.877738 where: bonds (distance) C4'-P energy: -6.024 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -4.964 flat angles P-C4'-P energy: -4.764 tors. eta vs tors. theta energy: -7.275 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: 50 Temperature: 1.100000 Total energy: -101.139764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.139764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.164612 (E_RNA) where: Base-Base interactions energy: -66.836 where: short stacking energy: -21.358 Base-Backbone interact. energy: -0.175 local terms energy: -34.153677 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -7.834 flat angles C4'-P-C4' energy: -8.361 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -5.488 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: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -96.391649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.391649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.578405 (E_RNA) where: Base-Base interactions energy: -67.152 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.685 local terms energy: -28.741273 where: bonds (distance) C4'-P energy: -5.502 bonds (distance) P-C4' energy: -8.281 flat angles C4'-P-C4' energy: -6.338 flat angles P-C4'-P energy: -0.433 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -97.448823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.448823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.471923 (E_RNA) where: Base-Base interactions energy: -65.194 where: short stacking energy: -28.401 Base-Backbone interact. energy: -0.692 local terms energy: -31.586415 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -8.029 flat angles C4'-P-C4' energy: -7.495 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -5.962 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -95.524713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.524713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.524713 (E_RNA) where: Base-Base interactions energy: -63.321 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.029 local terms energy: -32.174562 where: bonds (distance) C4'-P energy: -5.758 bonds (distance) P-C4' energy: -7.523 flat angles C4'-P-C4' energy: -7.756 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -94.583344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.583344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.583344 (E_RNA) where: Base-Base interactions energy: -64.012 where: short stacking energy: -24.529 Base-Backbone interact. energy: -0.003 local terms energy: -30.568577 where: bonds (distance) C4'-P energy: -7.630 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -5.704 flat angles P-C4'-P energy: -4.259 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -93.842720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.842720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.844060 (E_RNA) where: Base-Base interactions energy: -59.018 where: short stacking energy: -21.477 Base-Backbone interact. energy: -0.088 local terms energy: -34.738893 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.069 flat angles P-C4'-P energy: -5.217 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -109.754893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.754893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.798734 (E_RNA) where: Base-Base interactions energy: -74.534 where: short stacking energy: -31.386 Base-Backbone interact. energy: -0.007 local terms energy: -35.258062 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -2.894 tors. eta vs tors. theta energy: -7.464 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -107.821839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.821839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.930403 (E_RNA) where: Base-Base interactions energy: -69.986 where: short stacking energy: -28.174 Base-Backbone interact. energy: -0.037 local terms energy: -37.907332 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -6.734 flat angles P-C4'-P energy: -6.003 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -111.003566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.003566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.003566 (E_RNA) where: Base-Base interactions energy: -73.359 where: short stacking energy: -32.798 Base-Backbone interact. energy: -1.499 local terms energy: -36.144777 where: bonds (distance) C4'-P energy: -6.248 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -8.694 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: -0.000 (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: 51 Temperature: 1.050000 Total energy: -104.606921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.606921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641043 (E_RNA) where: Base-Base interactions energy: -68.318 where: short stacking energy: -28.833 Base-Backbone interact. energy: -0.000 local terms energy: -36.322501 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -7.205 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -4.964 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -104.018680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.018680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.018680 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -27.621 Base-Backbone interact. energy: -0.000 local terms energy: -37.461642 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -6.953 flat angles C4'-P-C4' energy: -9.354 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -103.486430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.486430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.486430 (E_RNA) where: Base-Base interactions energy: -67.455 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.029 local terms energy: -36.002207 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -6.650 flat angles C4'-P-C4' energy: -6.558 flat angles P-C4'-P energy: -4.786 tors. eta vs tors. theta energy: -9.390 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: 7, replica: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -100.365718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.483846 (E_RNA) where: Base-Base interactions energy: -66.411 where: short stacking energy: -29.148 Base-Backbone interact. energy: -0.182 local terms energy: -33.890510 where: bonds (distance) C4'-P energy: -7.116 bonds (distance) P-C4' energy: -6.548 flat angles C4'-P-C4' energy: -8.590 flat angles P-C4'-P energy: -4.823 tors. eta vs tors. theta energy: -6.812 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: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -93.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.588235 (E_RNA) where: Base-Base interactions energy: -60.987 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.384 local terms energy: -32.217708 where: bonds (distance) C4'-P energy: -3.279 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -7.795 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -97.307330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.307330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.437023 (E_RNA) where: Base-Base interactions energy: -61.302 where: short stacking energy: -25.837 Base-Backbone interact. energy: -1.992 local terms energy: -34.143162 where: bonds (distance) C4'-P energy: -7.121 bonds (distance) P-C4' energy: -5.664 flat angles C4'-P-C4' energy: -5.811 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -71.584615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.584615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.248714 (E_RNA) where: Base-Base interactions energy: -47.129 where: short stacking energy: -19.794 Base-Backbone interact. energy: -1.089 local terms energy: -29.030775 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -7.340 flat angles C4'-P-C4' energy: -6.998 flat angles P-C4'-P energy: -2.283 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 5.664 (S_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: -108.722100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.723898 (E_RNA) where: Base-Base interactions energy: -72.446 where: short stacking energy: -29.781 Base-Backbone interact. energy: -0.005 local terms energy: -36.272342 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -8.609 flat angles P-C4'-P energy: -5.088 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -111.332355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.332355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365965 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -30.202 Base-Backbone interact. energy: -1.129 local terms energy: -37.900682 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -103.924940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.924940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.924940 (E_RNA) where: Base-Base interactions energy: -69.366 where: short stacking energy: -28.107 Base-Backbone interact. energy: -0.608 local terms energy: -33.950663 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -7.199 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: 52 Temperature: 1.050000 Total energy: -103.322842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.322842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.378595 (E_RNA) where: Base-Base interactions energy: -66.779 where: short stacking energy: -25.532 Base-Backbone interact. energy: -0.810 local terms energy: -35.789529 where: bonds (distance) C4'-P energy: -8.175 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.399 flat angles P-C4'-P energy: -4.552 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -103.837739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.837739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.837739 (E_RNA) where: Base-Base interactions energy: -71.393 where: short stacking energy: -28.406 Base-Backbone interact. energy: -0.001 local terms energy: -32.443434 where: bonds (distance) C4'-P energy: -6.806 bonds (distance) P-C4' energy: -6.808 flat angles C4'-P-C4' energy: -5.431 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -8.381 Dist. restrs. and SS energy: 0.000 (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: 52 Temperature: 1.150000 Total energy: -95.128635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.128635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.128635 (E_RNA) where: Base-Base interactions energy: -61.771 where: short stacking energy: -22.219 Base-Backbone interact. energy: -0.098 local terms energy: -33.259923 where: bonds (distance) C4'-P energy: -7.444 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -5.757 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -6.500 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -99.023508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.023508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.056168 (E_RNA) where: Base-Base interactions energy: -68.340 where: short stacking energy: -29.027 Base-Backbone interact. energy: -0.299 local terms energy: -30.417494 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -7.353 flat angles P-C4'-P energy: -1.723 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -100.440605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.440605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.440605 (E_RNA) where: Base-Base interactions energy: -64.595 where: short stacking energy: -22.983 Base-Backbone interact. energy: -1.046 local terms energy: -34.800130 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -7.122 flat angles C4'-P-C4' energy: -7.977 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -6.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -79.783482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.783482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.936786 (E_RNA) where: Base-Base interactions energy: -51.471 where: short stacking energy: -18.899 Base-Backbone interact. energy: -0.290 local terms energy: -28.175236 where: bonds (distance) C4'-P energy: -7.145 bonds (distance) P-C4' energy: -7.817 flat angles C4'-P-C4' energy: -4.497 flat angles P-C4'-P energy: -3.236 tors. eta vs tors. theta energy: -5.481 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: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -85.536766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.536766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.696123 (E_RNA) where: Base-Base interactions energy: -54.738 where: short stacking energy: -22.919 Base-Backbone interact. energy: -0.725 local terms energy: -30.233025 where: bonds (distance) C4'-P energy: -6.102 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -6.960 flat angles P-C4'-P energy: -5.912 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -107.348978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.348978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.383545 (E_RNA) where: Base-Base interactions energy: -70.732 where: short stacking energy: -30.391 Base-Backbone interact. energy: -0.025 local terms energy: -36.626110 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -6.643 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: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -110.239300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.239300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246091 (E_RNA) where: Base-Base interactions energy: -73.159 where: short stacking energy: -32.425 Base-Backbone interact. energy: -0.279 local terms energy: -36.807374 where: bonds (distance) C4'-P energy: -7.303 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -6.352 flat angles P-C4'-P energy: -5.561 tors. eta vs tors. theta energy: -9.488 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -109.349201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.349201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.370102 (E_RNA) where: Base-Base interactions energy: -71.769 where: short stacking energy: -30.234 Base-Backbone interact. energy: -0.264 local terms energy: -37.337359 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.451 flat angles C4'-P-C4' energy: -8.915 flat angles P-C4'-P energy: -3.797 tors. eta vs tors. theta energy: -7.726 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -99.494026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.494026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.550912 (E_RNA) where: Base-Base interactions energy: -64.096 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.624 local terms energy: -34.831896 where: bonds (distance) C4'-P energy: -6.160 bonds (distance) P-C4' energy: -9.804 flat angles C4'-P-C4' energy: -7.213 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -5.494 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -104.346683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.346683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.360883 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -27.887 Base-Backbone interact. energy: -0.824 local terms energy: -37.960277 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -6.566 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.117 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: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -101.395869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.395869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.609088 (E_RNA) where: Base-Base interactions energy: -63.074 where: short stacking energy: -25.786 Base-Backbone interact. energy: -1.055 local terms energy: -37.480979 where: bonds (distance) C4'-P energy: -7.844 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -7.619 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -6.645 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -95.124715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.124715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.282412 (E_RNA) where: Base-Base interactions energy: -61.914 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.193 local terms energy: -33.175431 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -5.907 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -98.066024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.066024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.097026 (E_RNA) where: Base-Base interactions energy: -67.288 where: short stacking energy: -26.292 Base-Backbone interact. energy: -0.017 local terms energy: -30.791126 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -7.227 flat angles C4'-P-C4' energy: -6.743 flat angles P-C4'-P energy: -2.490 tors. eta vs tors. theta energy: -6.623 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: 53 Temperature: 1.300000 Total energy: -96.699715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.699715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.710051 (E_RNA) where: Base-Base interactions energy: -65.643 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.294 local terms energy: -30.772783 where: bonds (distance) C4'-P energy: -3.858 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.901243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.901243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.154619 (E_RNA) where: Base-Base interactions energy: -59.036 where: short stacking energy: -20.158 Base-Backbone interact. energy: -0.741 local terms energy: -30.377998 where: bonds (distance) C4'-P energy: -7.231 bonds (distance) P-C4' energy: -6.219 flat angles C4'-P-C4' energy: -6.142 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -107.335563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.335563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.439192 (E_RNA) where: Base-Base interactions energy: -72.913 where: short stacking energy: -32.028 Base-Backbone interact. energy: -0.006 local terms energy: -34.519649 where: bonds (distance) C4'-P energy: -7.000 bonds (distance) P-C4' energy: -7.308 flat angles C4'-P-C4' energy: -8.597 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -7.858 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: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -109.953398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.953398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.970547 (E_RNA) where: Base-Base interactions energy: -74.074 where: short stacking energy: -31.320 Base-Backbone interact. energy: -1.625 local terms energy: -34.271500 where: bonds (distance) C4'-P energy: -6.619 bonds (distance) P-C4' energy: -7.760 flat angles C4'-P-C4' energy: -5.622 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -7.883 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: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -106.765408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.765408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.765408 (E_RNA) where: Base-Base interactions energy: -71.281 where: short stacking energy: -30.244 Base-Backbone interact. energy: -0.913 local terms energy: -34.571466 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -6.830 flat angles P-C4'-P energy: -4.829 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -103.565968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.565968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.685936 (E_RNA) where: Base-Base interactions energy: -65.665 where: short stacking energy: -28.166 Base-Backbone interact. energy: -0.257 local terms energy: -37.763886 where: bonds (distance) C4'-P energy: -8.077 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.025 flat angles P-C4'-P energy: -7.194 tors. eta vs tors. theta energy: -6.827 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -101.390329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.390329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.587039 (E_RNA) where: Base-Base interactions energy: -63.535 where: short stacking energy: -22.683 Base-Backbone interact. energy: -0.163 local terms energy: -37.888747 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -8.001 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -101.638170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.638170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.638170 (E_RNA) where: Base-Base interactions energy: -67.571 where: short stacking energy: -32.643 Base-Backbone interact. energy: -0.763 local terms energy: -33.304210 where: bonds (distance) C4'-P energy: -6.370 bonds (distance) P-C4' energy: -8.021 flat angles C4'-P-C4' energy: -6.355 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -7.043 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -95.220892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.220892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.220892 (E_RNA) where: Base-Base interactions energy: -65.116 where: short stacking energy: -25.487 Base-Backbone interact. energy: -0.367 local terms energy: -29.738085 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -5.042 flat angles P-C4'-P energy: -2.897 tors. eta vs tors. theta energy: -5.705 Dist. restrs. and SS energy: -0.000 (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: 54 Temperature: 1.250000 Total energy: -94.556344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.556344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.586712 (E_RNA) where: Base-Base interactions energy: -60.128 where: short stacking energy: -21.989 Base-Backbone interact. energy: -0.375 local terms energy: -34.084191 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.137 flat angles P-C4'-P energy: -4.443 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -98.544179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.544179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.611796 (E_RNA) where: Base-Base interactions energy: -62.203 where: short stacking energy: -25.829 Base-Backbone interact. energy: -0.001 local terms energy: -36.407587 where: bonds (distance) C4'-P energy: -7.757 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -5.085 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -88.600937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.600937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.698042 (E_RNA) where: Base-Base interactions energy: -59.537 where: short stacking energy: -21.369 Base-Backbone interact. energy: -0.214 local terms energy: -28.947557 where: bonds (distance) C4'-P energy: -5.899 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -5.690 tors. eta vs tors. theta energy: -2.473 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: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -110.080899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.080899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.080899 (E_RNA) where: Base-Base interactions energy: -70.775 where: short stacking energy: -28.370 Base-Backbone interact. energy: -1.628 local terms energy: -37.677551 where: bonds (distance) C4'-P energy: -7.249 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -6.762 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: -0.000 (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: 55 Temperature: 0.950000 Total energy: -106.734987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.734987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.734987 (E_RNA) where: Base-Base interactions energy: -70.654 where: short stacking energy: -31.299 Base-Backbone interact. energy: 0.321 local terms energy: -36.401643 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -3.620 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.000 (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: 55 Temperature: 1.000000 Total energy: -100.430221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.430221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.430221 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -24.640 Base-Backbone interact. energy: -1.560 local terms energy: -33.739534 where: bonds (distance) C4'-P energy: -6.664 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -5.136 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -100.828625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.828625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.845318 (E_RNA) where: Base-Base interactions energy: -67.719 where: short stacking energy: -23.076 Base-Backbone interact. energy: 0.413 local terms energy: -33.540015 where: bonds (distance) C4'-P energy: -7.214 bonds (distance) P-C4' energy: -6.646 flat angles C4'-P-C4' energy: -8.240 flat angles P-C4'-P energy: -3.671 tors. eta vs tors. theta energy: -7.768 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -101.480895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.480895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.513160 (E_RNA) where: Base-Base interactions energy: -65.130 where: short stacking energy: -27.659 Base-Backbone interact. energy: -0.122 local terms energy: -36.261875 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -7.363 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -7.759 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: 55 Temperature: 1.150000 Total energy: -101.088969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.088969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.088969 (E_RNA) where: Base-Base interactions energy: -70.341 where: short stacking energy: -28.520 Base-Backbone interact. energy: -0.049 local terms energy: -30.699464 where: bonds (distance) C4'-P energy: -5.573 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -3.249 flat angles P-C4'-P energy: -5.201 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -97.042305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.042305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.072903 (E_RNA) where: Base-Base interactions energy: -60.440 where: short stacking energy: -24.126 Base-Backbone interact. energy: -0.611 local terms energy: -36.021560 where: bonds (distance) C4'-P energy: -9.260 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -5.664 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: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -92.956203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.956203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.956203 (E_RNA) where: Base-Base interactions energy: -65.502 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.924 local terms energy: -26.530127 where: bonds (distance) C4'-P energy: -5.688 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -2.124 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -92.006028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.006028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.030804 (E_RNA) where: Base-Base interactions energy: -58.230 where: short stacking energy: -25.573 Base-Backbone interact. energy: -0.488 local terms energy: -33.312883 where: bonds (distance) C4'-P energy: -7.576 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -7.843 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -86.165819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.165819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.201115 (E_RNA) where: Base-Base interactions energy: -62.738 where: short stacking energy: -23.885 Base-Backbone interact. energy: -0.036 local terms energy: -23.426888 where: bonds (distance) C4'-P energy: -2.998 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -1.933 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -107.698557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.698557 (E_RNA) where: Base-Base interactions energy: -68.232 where: short stacking energy: -28.045 Base-Backbone interact. energy: -0.482 local terms energy: -38.984283 where: bonds (distance) C4'-P energy: -7.427 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -8.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -107.484199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.544931 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -30.011 Base-Backbone interact. energy: -1.682 local terms energy: -36.736717 where: bonds (distance) C4'-P energy: -8.424 bonds (distance) P-C4' energy: -6.923 flat angles C4'-P-C4' energy: -8.271 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -7.390 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -105.598419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.598419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.615215 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -29.619 Base-Backbone interact. energy: -1.284 local terms energy: -33.424721 where: bonds (distance) C4'-P energy: -6.474 bonds (distance) P-C4' energy: -8.047 flat angles C4'-P-C4' energy: -8.816 flat angles P-C4'-P energy: -4.558 tors. eta vs tors. theta energy: -5.528 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -100.494571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.494571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.509903 (E_RNA) where: Base-Base interactions energy: -66.759 where: short stacking energy: -24.656 Base-Backbone interact. energy: -0.877 local terms energy: -32.873714 where: bonds (distance) C4'-P energy: -5.866 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -7.645 flat angles P-C4'-P energy: -5.252 tors. eta vs tors. theta energy: -5.244 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -102.426275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.426275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.428443 (E_RNA) where: Base-Base interactions energy: -67.193 where: short stacking energy: -30.270 Base-Backbone interact. energy: -0.058 local terms energy: -35.177133 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -8.249 flat angles C4'-P-C4' energy: -7.785 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -101.756798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.756798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806013 (E_RNA) where: Base-Base interactions energy: -66.763 where: short stacking energy: -25.658 Base-Backbone interact. energy: -0.055 local terms energy: -34.987708 where: bonds (distance) C4'-P energy: -7.265 bonds (distance) P-C4' energy: -7.827 flat angles C4'-P-C4' energy: -7.760 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -93.966135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.966135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.005473 (E_RNA) where: Base-Base interactions energy: -59.246 where: short stacking energy: -23.802 Base-Backbone interact. energy: -0.001 local terms energy: -34.758808 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -6.871 flat angles C4'-P-C4' energy: -6.116 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -96.456698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.456698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.469816 (E_RNA) where: Base-Base interactions energy: -62.019 where: short stacking energy: -23.190 Base-Backbone interact. energy: -0.232 local terms energy: -34.218201 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -9.266 flat angles P-C4'-P energy: -4.375 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -93.818004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.818004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.848028 (E_RNA) where: Base-Base interactions energy: -58.954 where: short stacking energy: -26.886 Base-Backbone interact. energy: -1.195 local terms energy: -33.698929 where: bonds (distance) C4'-P energy: -4.442 bonds (distance) P-C4' energy: -5.901 flat angles C4'-P-C4' energy: -8.029 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -101.991823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.991823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.991823 (E_RNA) where: Base-Base interactions energy: -64.037 where: short stacking energy: -26.109 Base-Backbone interact. energy: -0.419 local terms energy: -37.535324 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -9.098 flat angles C4'-P-C4' energy: -7.099 flat angles P-C4'-P energy: -6.110 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -108.929062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.929062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.957902 (E_RNA) where: Base-Base interactions energy: -69.104 where: short stacking energy: -26.068 Base-Backbone interact. energy: -1.598 local terms energy: -38.256004 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.284 flat angles C4'-P-C4' energy: -7.182 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -8.838 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -103.723662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.723662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.754456 (E_RNA) where: Base-Base interactions energy: -69.572 where: short stacking energy: -29.439 Base-Backbone interact. energy: -0.215 local terms energy: -33.967656 where: bonds (distance) C4'-P energy: -7.339 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -7.257 flat angles P-C4'-P energy: -3.136 tors. eta vs tors. theta energy: -7.888 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -105.143794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.143794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.143794 (E_RNA) where: Base-Base interactions energy: -69.259 where: short stacking energy: -28.222 Base-Backbone interact. energy: -0.566 local terms energy: -35.319144 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -8.038 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -7.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -102.575341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.575341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.599533 (E_RNA) where: Base-Base interactions energy: -71.416 where: short stacking energy: -24.558 Base-Backbone interact. energy: -0.763 local terms energy: -30.420396 where: bonds (distance) C4'-P energy: -7.908 bonds (distance) P-C4' energy: -6.974 flat angles C4'-P-C4' energy: -5.474 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -5.449 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -102.653117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.653117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.653117 (E_RNA) where: Base-Base interactions energy: -69.817 where: short stacking energy: -28.551 Base-Backbone interact. energy: -0.984 local terms energy: -31.852654 where: bonds (distance) C4'-P energy: -5.738 bonds (distance) P-C4' energy: -6.519 flat angles C4'-P-C4' energy: -5.005 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -103.500822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.500822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.537940 (E_RNA) where: Base-Base interactions energy: -65.797 where: short stacking energy: -25.652 Base-Backbone interact. energy: -0.145 local terms energy: -37.595967 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -9.218 flat angles P-C4'-P energy: -5.454 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -99.419033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.419033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.532068 (E_RNA) where: Base-Base interactions energy: -65.928 where: short stacking energy: -26.866 Base-Backbone interact. energy: -0.499 local terms energy: -33.105142 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.559 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -96.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.233601 (E_RNA) where: Base-Base interactions energy: -63.953 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.020 local terms energy: -32.260816 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -8.397 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -4.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -90.791855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.791855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.809692 (E_RNA) where: Base-Base interactions energy: -60.567 where: short stacking energy: -21.252 Base-Backbone interact. energy: -0.756 local terms energy: -29.486545 where: bonds (distance) C4'-P energy: -6.338 bonds (distance) P-C4' energy: -8.121 flat angles C4'-P-C4' energy: -7.928 flat angles P-C4'-P energy: -1.643 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -61.694293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.694293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -63.706523 (E_RNA) where: Base-Base interactions energy: -32.754 where: short stacking energy: -26.250 Base-Backbone interact. energy: -0.001 local terms energy: -30.951494 where: bonds (distance) C4'-P energy: -7.675 bonds (distance) P-C4' energy: -3.911 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -5.732 tors. eta vs tors. theta energy: -6.127 Dist. restrs. and SS energy: 2.012 (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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -111.718562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.718562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.734813 (E_RNA) where: Base-Base interactions energy: -71.492 where: short stacking energy: -29.530 Base-Backbone interact. energy: -0.977 local terms energy: -39.265338 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -8.280 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -8.798 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -107.844557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.844557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.923746 (E_RNA) where: Base-Base interactions energy: -69.631 where: short stacking energy: -27.828 Base-Backbone interact. energy: -1.079 local terms energy: -37.213779 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -8.815 flat angles C4'-P-C4' energy: -7.905 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.673 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -104.619782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.619782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.662582 (E_RNA) where: Base-Base interactions energy: -66.235 where: short stacking energy: -24.130 Base-Backbone interact. energy: -0.929 local terms energy: -37.498506 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.358 flat angles C4'-P-C4' energy: -8.048 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -103.949767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.949767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.949767 (E_RNA) where: Base-Base interactions energy: -67.374 where: short stacking energy: -28.924 Base-Backbone interact. energy: -0.800 local terms energy: -35.775412 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -7.428 flat angles P-C4'-P energy: -3.996 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: 5, replica: 6 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -106.119056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131871 (E_RNA) where: Base-Base interactions energy: -70.829 where: short stacking energy: -26.187 Base-Backbone interact. energy: -0.000 local terms energy: -35.302132 where: bonds (distance) C4'-P energy: -8.735 bonds (distance) P-C4' energy: -9.330 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -1.598 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -100.150549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.150549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.178953 (E_RNA) where: Base-Base interactions energy: -61.477 where: short stacking energy: -24.262 Base-Backbone interact. energy: -1.379 local terms energy: -37.322831 where: bonds (distance) C4'-P energy: -8.164 bonds (distance) P-C4' energy: -8.554 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -4.770 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -99.273869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.273869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.297587 (E_RNA) where: Base-Base interactions energy: -70.525 where: short stacking energy: -30.323 Base-Backbone interact. energy: -0.108 local terms energy: -28.664405 where: bonds (distance) C4'-P energy: -8.226 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -3.109 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -95.284611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.284611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.356529 (E_RNA) where: Base-Base interactions energy: -64.294 where: short stacking energy: -25.644 Base-Backbone interact. energy: -0.007 local terms energy: -31.055483 where: bonds (distance) C4'-P energy: -6.036 bonds (distance) P-C4' energy: -5.043 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -8.304 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -89.832118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.832118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.032669 (E_RNA) where: Base-Base interactions energy: -60.723 where: short stacking energy: -24.512 Base-Backbone interact. energy: -0.092 local terms energy: -29.218295 where: bonds (distance) C4'-P energy: -7.924 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -6.449 flat angles P-C4'-P energy: -2.911 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -88.397047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.397047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.402006 (E_RNA) where: Base-Base interactions energy: -61.593 where: short stacking energy: -24.302 Base-Backbone interact. energy: -0.000 local terms energy: -26.808392 where: bonds (distance) C4'-P energy: -4.931 bonds (distance) P-C4' energy: -5.990 flat angles C4'-P-C4' energy: -4.093 flat angles P-C4'-P energy: -5.724 tors. eta vs tors. theta energy: -6.071 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -107.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.686406 (E_RNA) where: Base-Base interactions energy: -70.863 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.764 local terms energy: -36.058425 where: bonds (distance) C4'-P energy: -7.560 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -6.031 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -8.184 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -108.499332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.499332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.504636 (E_RNA) where: Base-Base interactions energy: -75.512 where: short stacking energy: -31.508 Base-Backbone interact. energy: -1.437 local terms energy: -31.555565 where: bonds (distance) C4'-P energy: -5.138 bonds (distance) P-C4' energy: -5.597 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -107.915699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.915699 (E_RNA) where: Base-Base interactions energy: -71.732 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.439 local terms energy: -35.745058 where: bonds (distance) C4'-P energy: -7.490 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -6.246 flat angles P-C4'-P energy: -6.820 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: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -103.510328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.510328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.512938 (E_RNA) where: Base-Base interactions energy: -68.764 where: short stacking energy: -27.961 Base-Backbone interact. energy: -0.000 local terms energy: -34.748426 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.094 flat angles C4'-P-C4' energy: -7.596 flat angles P-C4'-P energy: -4.387 tors. eta vs tors. theta energy: -6.036 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -105.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.729278 (E_RNA) where: Base-Base interactions energy: -70.780 where: short stacking energy: -28.438 Base-Backbone interact. energy: -0.004 local terms energy: -34.946012 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -6.517 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -4.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -96.981022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.981022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.981022 (E_RNA) where: Base-Base interactions energy: -65.462 where: short stacking energy: -24.634 Base-Backbone interact. energy: -0.001 local terms energy: -31.517941 where: bonds (distance) C4'-P energy: -6.790 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -6.574 flat angles P-C4'-P energy: -5.419 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -95.154596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.154596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.264734 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -30.136 Base-Backbone interact. energy: -1.225 local terms energy: -32.147609 where: bonds (distance) C4'-P energy: -7.658 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -5.914 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -7.867 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: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -89.947670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.947670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.972976 (E_RNA) where: Base-Base interactions energy: -57.579 where: short stacking energy: -26.889 Base-Backbone interact. energy: -0.085 local terms energy: -32.309324 where: bonds (distance) C4'-P energy: -4.383 bonds (distance) P-C4' energy: -7.742 flat angles C4'-P-C4' energy: -7.723 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -94.085045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.085045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.085045 (E_RNA) where: Base-Base interactions energy: -64.670 where: short stacking energy: -25.511 Base-Backbone interact. energy: -0.861 local terms energy: -28.554611 where: bonds (distance) C4'-P energy: -3.910 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -6.882 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -91.936041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.936041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.969331 (E_RNA) where: Base-Base interactions energy: -61.451 where: short stacking energy: -23.255 Base-Backbone interact. energy: -0.374 local terms energy: -30.144219 where: bonds (distance) C4'-P energy: -5.952 bonds (distance) P-C4' energy: -6.072 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -6.140 tors. eta vs tors. theta energy: -3.964 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: 60 Temperature: 0.900000 Total energy: -111.209652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.209652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.209652 (E_RNA) where: Base-Base interactions energy: -73.526 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.701 local terms energy: -36.982228 where: bonds (distance) C4'-P energy: -6.305 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -8.957 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -106.028813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.028813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.206487 (E_RNA) where: Base-Base interactions energy: -71.049 where: short stacking energy: -28.670 Base-Backbone interact. energy: -0.006 local terms energy: -35.151261 where: bonds (distance) C4'-P energy: -7.216 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -7.658 flat angles P-C4'-P energy: -3.428 tors. eta vs tors. theta energy: -8.968 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: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -106.853879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.853879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892079 (E_RNA) where: Base-Base interactions energy: -67.881 where: short stacking energy: -27.425 Base-Backbone interact. energy: -1.301 local terms energy: -37.709471 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.081 flat angles C4'-P-C4' energy: -9.240 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -7.109 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -103.271435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.271435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.271435 (E_RNA) where: Base-Base interactions energy: -68.327 where: short stacking energy: -27.981 Base-Backbone interact. energy: -0.491 local terms energy: -34.453606 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -6.326 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -6.990 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: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -99.798385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.798385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.798385 (E_RNA) where: Base-Base interactions energy: -64.150 where: short stacking energy: -29.499 Base-Backbone interact. energy: -0.000 local terms energy: -35.648697 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -7.623 flat angles P-C4'-P energy: -5.881 tors. eta vs tors. theta energy: -6.013 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -102.741947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.741947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.741947 (E_RNA) where: Base-Base interactions energy: -66.044 where: short stacking energy: -27.247 Base-Backbone interact. energy: -1.387 local terms energy: -35.310895 where: bonds (distance) C4'-P energy: -6.565 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -6.999 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -98.569572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.569572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.569572 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -26.099 Base-Backbone interact. energy: -0.000 local terms energy: -29.956045 where: bonds (distance) C4'-P energy: -8.040 bonds (distance) P-C4' energy: -5.088 flat angles C4'-P-C4' energy: -5.768 flat angles P-C4'-P energy: -5.068 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -95.048827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.048827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.072911 (E_RNA) where: Base-Base interactions energy: -64.572 where: short stacking energy: -25.016 Base-Backbone interact. energy: -0.081 local terms energy: -30.419754 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -7.421 flat angles C4'-P-C4' energy: -6.038 flat angles P-C4'-P energy: -1.963 tors. eta vs tors. theta energy: -6.610 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -88.663984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.663984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.669412 (E_RNA) where: Base-Base interactions energy: -55.788 where: short stacking energy: -19.814 Base-Backbone interact. energy: -0.003 local terms energy: -32.878018 where: bonds (distance) C4'-P energy: -6.959 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.290 flat angles P-C4'-P energy: -3.808 tors. eta vs tors. theta energy: -7.463 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: 60 Temperature: 1.350000 Total energy: -90.594707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.594707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.657874 (E_RNA) where: Base-Base interactions energy: -60.484 where: short stacking energy: -20.101 Base-Backbone interact. energy: -0.000 local terms energy: -30.173307 where: bonds (distance) C4'-P energy: -5.662 bonds (distance) P-C4' energy: -9.578 flat angles C4'-P-C4' energy: -5.220 flat angles P-C4'-P energy: -3.600 tors. eta vs tors. theta energy: -6.114 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -108.101000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.101000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.138349 (E_RNA) where: Base-Base interactions energy: -66.627 where: short stacking energy: -25.996 Base-Backbone interact. energy: -0.512 local terms energy: -40.999842 where: bonds (distance) C4'-P energy: -8.937 bonds (distance) P-C4' energy: -9.116 flat angles C4'-P-C4' energy: -8.980 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -107.581632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581632 (E_RNA) where: Base-Base interactions energy: -69.074 where: short stacking energy: -30.936 Base-Backbone interact. energy: -1.718 local terms energy: -36.789581 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -109.894160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.894160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.907749 (E_RNA) where: Base-Base interactions energy: -72.261 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.959 local terms energy: -36.687801 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -7.634 flat angles C4'-P-C4' energy: -5.760 flat angles P-C4'-P energy: -5.372 tors. eta vs tors. theta energy: -9.018 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: 61 Temperature: 1.050000 Total energy: -101.495610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.495610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.774396 (E_RNA) where: Base-Base interactions energy: -63.763 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.030 local terms energy: -37.982078 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -8.246 flat angles C4'-P-C4' energy: -8.196 flat angles P-C4'-P energy: -4.431 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -102.179001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.230037 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -27.836 Base-Backbone interact. energy: -0.709 local terms energy: -33.194678 where: bonds (distance) C4'-P energy: -6.032 bonds (distance) P-C4' energy: -6.435 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -4.962 tors. eta vs tors. theta energy: -8.231 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -103.838578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.849290 (E_RNA) where: Base-Base interactions energy: -67.761 where: short stacking energy: -26.403 Base-Backbone interact. energy: -0.019 local terms energy: -36.069802 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -7.432 flat angles C4'-P-C4' energy: -7.665 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -7.526 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: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -95.053676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134188 (E_RNA) where: Base-Base interactions energy: -59.543 where: short stacking energy: -20.434 Base-Backbone interact. energy: -0.748 local terms energy: -34.842919 where: bonds (distance) C4'-P energy: -7.944 bonds (distance) P-C4' energy: -7.514 flat angles C4'-P-C4' energy: -7.846 flat angles P-C4'-P energy: -4.282 tors. eta vs tors. theta energy: -7.258 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -95.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.244755 (E_RNA) where: Base-Base interactions energy: -64.019 where: short stacking energy: -25.452 Base-Backbone interact. energy: 0.378 local terms energy: -31.603789 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -8.186 flat angles C4'-P-C4' energy: -7.718 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (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: 61 Temperature: 1.300000 Total energy: -89.786570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.786570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.584929 (E_RNA) where: Base-Base interactions energy: -57.604 where: short stacking energy: -23.616 Base-Backbone interact. energy: -0.789 local terms energy: -32.191984 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -6.272 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.798 (S_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: 61 Temperature: 1.350000 Total energy: -94.072461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.072461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.161875 (E_RNA) where: Base-Base interactions energy: -65.574 where: short stacking energy: -25.965 Base-Backbone interact. energy: -0.276 local terms energy: -28.312419 where: bonds (distance) C4'-P energy: -6.553 bonds (distance) P-C4' energy: -3.500 flat angles C4'-P-C4' energy: -5.261 flat angles P-C4'-P energy: -4.812 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -106.206058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.206058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.221675 (E_RNA) where: Base-Base interactions energy: -67.093 where: short stacking energy: -26.266 Base-Backbone interact. energy: -0.691 local terms energy: -38.437594 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -8.836 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -8.316 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: 62 Temperature: 0.950000 Total energy: -109.772497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.772497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.784989 (E_RNA) where: Base-Base interactions energy: -73.035 where: short stacking energy: -31.097 Base-Backbone interact. energy: -1.145 local terms energy: -35.604561 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -5.943 flat angles P-C4'-P energy: -5.158 tors. eta vs tors. theta energy: -7.332 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -107.148941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.148941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.178322 (E_RNA) where: Base-Base interactions energy: -70.944 where: short stacking energy: -29.429 Base-Backbone interact. energy: -1.372 local terms energy: -34.863010 where: bonds (distance) C4'-P energy: -7.730 bonds (distance) P-C4' energy: -6.382 flat angles C4'-P-C4' energy: -7.937 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -103.513967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.513967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.513967 (E_RNA) where: Base-Base interactions energy: -68.868 where: short stacking energy: -27.672 Base-Backbone interact. energy: -0.000 local terms energy: -34.645673 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -3.376 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -101.231492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.256337 (E_RNA) where: Base-Base interactions energy: -66.795 where: short stacking energy: -29.527 Base-Backbone interact. energy: -0.355 local terms energy: -34.107222 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -5.439 flat angles P-C4'-P energy: -4.902 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -99.429700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.429700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.512963 (E_RNA) where: Base-Base interactions energy: -65.815 where: short stacking energy: -28.307 Base-Backbone interact. energy: -0.073 local terms energy: -33.625423 where: bonds (distance) C4'-P energy: -6.516 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -6.343 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -8.800 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: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -103.237050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.237050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.326553 (E_RNA) where: Base-Base interactions energy: -67.562 where: short stacking energy: -29.755 Base-Backbone interact. energy: -0.000 local terms energy: -35.763917 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -7.553 flat angles C4'-P-C4' energy: -7.368 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -8.986 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -98.347094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.347094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.436134 (E_RNA) where: Base-Base interactions energy: -66.306 where: short stacking energy: -27.890 Base-Backbone interact. energy: -0.028 local terms energy: -32.102481 where: bonds (distance) C4'-P energy: -5.928 bonds (distance) P-C4' energy: -5.142 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -4.161 tors. eta vs tors. theta energy: -8.844 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -89.654120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.654120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.703509 (E_RNA) where: Base-Base interactions energy: -62.591 where: short stacking energy: -26.232 Base-Backbone interact. energy: -1.610 local terms energy: -25.503110 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -5.073 flat angles C4'-P-C4' energy: -2.946 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -92.193933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.193933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.193933 (E_RNA) where: Base-Base interactions energy: -59.798 where: short stacking energy: -19.690 Base-Backbone interact. energy: -0.287 local terms energy: -32.108785 where: bonds (distance) C4'-P energy: -4.652 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.986 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: -0.000 (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: 63 Temperature: 0.900000 Total energy: -108.366012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.366012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.439773 (E_RNA) where: Base-Base interactions energy: -68.350 where: short stacking energy: -29.846 Base-Backbone interact. energy: -1.950 local terms energy: -38.139804 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -9.336 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.995 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -110.373406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.373406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.373406 (E_RNA) where: Base-Base interactions energy: -70.281 where: short stacking energy: -28.578 Base-Backbone interact. energy: -2.303 local terms energy: -37.789520 where: bonds (distance) C4'-P energy: -7.075 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -5.974 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -8.448 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: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -105.321226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.321226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.336198 (E_RNA) where: Base-Base interactions energy: -69.086 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.511 local terms energy: -35.739590 where: bonds (distance) C4'-P energy: -7.381 bonds (distance) P-C4' energy: -7.628 flat angles C4'-P-C4' energy: -5.440 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -103.304691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.304691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.304691 (E_RNA) where: Base-Base interactions energy: -69.279 where: short stacking energy: -26.932 Base-Backbone interact. energy: -1.318 local terms energy: -32.708243 where: bonds (distance) C4'-P energy: -5.990 bonds (distance) P-C4' energy: -5.790 flat angles C4'-P-C4' energy: -7.464 flat angles P-C4'-P energy: -5.424 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -98.309443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.426194 (E_RNA) where: Base-Base interactions energy: -69.361 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.559 local terms energy: -28.506050 where: bonds (distance) C4'-P energy: -6.665 bonds (distance) P-C4' energy: -8.891 flat angles C4'-P-C4' energy: -0.768 flat angles P-C4'-P energy: -4.993 tors. eta vs tors. theta energy: -7.190 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -98.143557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.143557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.302030 (E_RNA) where: Base-Base interactions energy: -62.281 where: short stacking energy: -24.450 Base-Backbone interact. energy: -1.142 local terms energy: -34.879730 where: bonds (distance) C4'-P energy: -5.109 bonds (distance) P-C4' energy: -8.076 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -6.756 tors. eta vs tors. theta energy: -7.536 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -101.917776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.917776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.923427 (E_RNA) where: Base-Base interactions energy: -65.534 where: short stacking energy: -26.628 Base-Backbone interact. energy: -1.480 local terms energy: -34.909287 where: bonds (distance) C4'-P energy: -7.461 bonds (distance) P-C4' energy: -8.041 flat angles C4'-P-C4' energy: -4.932 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -8.254 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: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -94.977727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.977727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.046333 (E_RNA) where: Base-Base interactions energy: -63.079 where: short stacking energy: -26.242 Base-Backbone interact. energy: -0.009 local terms energy: -31.958414 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -6.640 flat angles C4'-P-C4' energy: -7.341 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -5.939 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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -93.766790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.766790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.768284 (E_RNA) where: Base-Base interactions energy: -67.499 where: short stacking energy: -24.263 Base-Backbone interact. energy: -0.186 local terms energy: -26.083185 where: bonds (distance) C4'-P energy: -3.793 bonds (distance) P-C4' energy: -8.447 flat angles C4'-P-C4' energy: -4.678 flat angles P-C4'-P energy: -2.578 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -89.666739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.666739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.892662 (E_RNA) where: Base-Base interactions energy: -63.459 where: short stacking energy: -23.243 Base-Backbone interact. energy: -0.679 local terms energy: -25.754845 where: bonds (distance) C4'-P energy: -4.106 bonds (distance) P-C4' energy: -5.926 flat angles C4'-P-C4' energy: -5.182 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -107.165425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.165425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.227282 (E_RNA) where: Base-Base interactions energy: -65.183 where: short stacking energy: -24.363 Base-Backbone interact. energy: -2.070 local terms energy: -39.973956 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.584 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -104.994148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.021163 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -30.163 Base-Backbone interact. energy: -0.645 local terms energy: -35.815390 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: -7.683 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: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -102.642607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.642607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.914560 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -27.294 Base-Backbone interact. energy: -0.000 local terms energy: -36.278371 where: bonds (distance) C4'-P energy: -6.594 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.339 flat angles P-C4'-P energy: -5.231 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -106.096306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.096306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.148776 (E_RNA) where: Base-Base interactions energy: -66.950 where: short stacking energy: -25.851 Base-Backbone interact. energy: -0.215 local terms energy: -38.983635 where: bonds (distance) C4'-P energy: -7.125 bonds (distance) P-C4' energy: -8.052 flat angles C4'-P-C4' energy: -9.056 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -9.640 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -98.451345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.451345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451345 (E_RNA) where: Base-Base interactions energy: -62.586 where: short stacking energy: -20.280 Base-Backbone interact. energy: -0.258 local terms energy: -35.607679 where: bonds (distance) C4'-P energy: -6.822 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -6.214 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -103.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.141705 (E_RNA) where: Base-Base interactions energy: -67.897 where: short stacking energy: -27.094 Base-Backbone interact. energy: -1.090 local terms energy: -34.154363 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -5.028 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: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -92.757008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.757008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.044505 (E_RNA) where: Base-Base interactions energy: -58.616 where: short stacking energy: -27.113 Base-Backbone interact. energy: -0.001 local terms energy: -34.427283 where: bonds (distance) C4'-P energy: -8.913 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -4.884 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -8.002 Dist. restrs. and SS energy: 0.287 (S_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: 64 Temperature: 1.250000 Total energy: -93.218754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.218754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.218754 (E_RNA) where: Base-Base interactions energy: -62.145 where: short stacking energy: -23.917 Base-Backbone interact. energy: -0.451 local terms energy: -30.622946 where: bonds (distance) C4'-P energy: -5.933 bonds (distance) P-C4' energy: -6.864 flat angles C4'-P-C4' energy: -8.088 flat angles P-C4'-P energy: -3.591 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (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: -58.099462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.099462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.615391 (E_RNA) where: Base-Base interactions energy: -33.554 where: short stacking energy: -21.098 Base-Backbone interact. energy: 0.785 local terms energy: -28.846210 where: bonds (distance) C4'-P energy: -8.084 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -8.442 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 3.516 (S_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: 64 Temperature: 1.350000 Total energy: -88.624041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.624041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.670749 (E_RNA) where: Base-Base interactions energy: -58.993 where: short stacking energy: -25.349 Base-Backbone interact. energy: -0.419 local terms energy: -29.259436 where: bonds (distance) C4'-P energy: -6.661 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -2.318 tors. eta vs tors. theta energy: -6.758 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: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -107.204644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.204644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.204644 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -31.511 Base-Backbone interact. energy: -0.014 local terms energy: -34.961667 where: bonds (distance) C4'-P energy: -8.291 bonds (distance) P-C4' energy: -8.208 flat angles C4'-P-C4' energy: -8.060 flat angles P-C4'-P energy: -4.071 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: -0.000 (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: 65 Temperature: 0.950000 Total energy: -105.408498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.449891 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -23.845 Base-Backbone interact. energy: -0.633 local terms energy: -37.735948 where: bonds (distance) C4'-P energy: -8.428 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.640 flat angles P-C4'-P energy: -4.949 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -106.746375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.746375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.746375 (E_RNA) where: Base-Base interactions energy: -69.064 where: short stacking energy: -25.026 Base-Backbone interact. energy: -1.812 local terms energy: -35.871114 where: bonds (distance) C4'-P energy: -6.256 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -8.662 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -103.348982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.348982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.348982 (E_RNA) where: Base-Base interactions energy: -67.109 where: short stacking energy: -28.156 Base-Backbone interact. energy: -1.606 local terms energy: -34.634021 where: bonds (distance) C4'-P energy: -4.471 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -7.344 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: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -100.628653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.628653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694490 (E_RNA) where: Base-Base interactions energy: -62.385 where: short stacking energy: -24.206 Base-Backbone interact. energy: -1.099 local terms energy: -37.210254 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -4.833 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -101.452027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.452027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.452027 (E_RNA) where: Base-Base interactions energy: -73.686 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.131 local terms energy: -27.635126 where: bonds (distance) C4'-P energy: -5.377 bonds (distance) P-C4' energy: -6.585 flat angles C4'-P-C4' energy: -6.191 flat angles P-C4'-P energy: -4.229 tors. eta vs tors. theta energy: -5.254 Dist. restrs. and SS energy: 0.000 (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: -100.258851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.258851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.341452 (E_RNA) where: Base-Base interactions energy: -67.822 where: short stacking energy: -30.794 Base-Backbone interact. energy: -1.071 local terms energy: -31.448179 where: bonds (distance) C4'-P energy: -5.332 bonds (distance) P-C4' energy: -8.045 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -2.343 tors. eta vs tors. theta energy: -7.677 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: 65 Temperature: 1.250000 Total energy: -96.493155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.493155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493155 (E_RNA) where: Base-Base interactions energy: -69.166 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.934 local terms energy: -26.393221 where: bonds (distance) C4'-P energy: -4.380 bonds (distance) P-C4' energy: -2.463 flat angles C4'-P-C4' energy: -8.456 flat angles P-C4'-P energy: -3.988 tors. eta vs tors. theta energy: -7.107 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: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -85.174974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.174974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.424177 (E_RNA) where: Base-Base interactions energy: -58.773 where: short stacking energy: -19.808 Base-Backbone interact. energy: -0.304 local terms energy: -26.347203 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -4.922 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -1.624 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -89.402674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.557578 (E_RNA) where: Base-Base interactions energy: -56.740 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.664 local terms energy: -32.153191 where: bonds (distance) C4'-P energy: -7.679 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.840 flat angles P-C4'-P energy: -3.447 tors. eta vs tors. theta energy: -6.404 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -106.272065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.272065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.308502 (E_RNA) where: Base-Base interactions energy: -68.733 where: short stacking energy: -27.589 Base-Backbone interact. energy: -0.899 local terms energy: -36.675940 where: bonds (distance) C4'-P energy: -6.818 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -8.913 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -6.671 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -108.736894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.736894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.736894 (E_RNA) where: Base-Base interactions energy: -70.529 where: short stacking energy: -30.044 Base-Backbone interact. energy: -1.332 local terms energy: -36.876480 where: bonds (distance) C4'-P energy: -8.644 bonds (distance) P-C4' energy: -8.778 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -4.117 tors. eta vs tors. theta energy: -6.605 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -104.057762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.057762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.152482 (E_RNA) where: Base-Base interactions energy: -69.268 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.966 local terms energy: -33.919057 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -7.932 flat angles C4'-P-C4' energy: -5.611 flat angles P-C4'-P energy: -4.882 tors. eta vs tors. theta energy: -7.729 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: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -103.380941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.380941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480875 (E_RNA) where: Base-Base interactions energy: -70.252 where: short stacking energy: -30.292 Base-Backbone interact. energy: -0.681 local terms energy: -32.547800 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.331 flat angles P-C4'-P energy: -1.534 tors. eta vs tors. theta energy: -8.485 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -103.358346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.358346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.387770 (E_RNA) where: Base-Base interactions energy: -69.217 where: short stacking energy: -24.878 Base-Backbone interact. energy: -0.743 local terms energy: -33.427836 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -6.688 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: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -101.918933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.918933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.930929 (E_RNA) where: Base-Base interactions energy: -68.211 where: short stacking energy: -26.313 Base-Backbone interact. energy: -2.255 local terms energy: -31.464598 where: bonds (distance) C4'-P energy: -3.047 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -5.934 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -97.984247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.984247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989107 (E_RNA) where: Base-Base interactions energy: -59.455 where: short stacking energy: -23.169 Base-Backbone interact. energy: -0.007 local terms energy: -38.526152 where: bonds (distance) C4'-P energy: -7.907 bonds (distance) P-C4' energy: -8.609 flat angles C4'-P-C4' energy: -7.963 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -98.351741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.351741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.451506 (E_RNA) where: Base-Base interactions energy: -62.459 where: short stacking energy: -26.984 Base-Backbone interact. energy: -2.263 local terms energy: -33.730077 where: bonds (distance) C4'-P energy: -5.304 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -88.002998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.002998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.076212 (E_RNA) where: Base-Base interactions energy: -58.495 where: short stacking energy: -19.262 Base-Backbone interact. energy: 0.078 local terms energy: -29.659007 where: bonds (distance) C4'-P energy: -7.485 bonds (distance) P-C4' energy: -4.100 flat angles C4'-P-C4' energy: -9.060 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -3.677 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: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -86.837090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.837090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.837090 (E_RNA) where: Base-Base interactions energy: -60.809 where: short stacking energy: -20.667 Base-Backbone interact. energy: 0.765 local terms energy: -26.793690 where: bonds (distance) C4'-P energy: -5.709 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -7.199 flat angles P-C4'-P energy: -1.137 tors. eta vs tors. theta energy: -4.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -110.226190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.242807 (E_RNA) where: Base-Base interactions energy: -70.717 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.001 local terms energy: -39.524396 where: bonds (distance) C4'-P energy: -6.052 bonds (distance) P-C4' energy: -9.355 flat angles C4'-P-C4' energy: -6.632 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -10.395 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -111.920012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.939592 (E_RNA) where: Base-Base interactions energy: -70.119 where: short stacking energy: -30.589 Base-Backbone interact. energy: -0.822 local terms energy: -40.998379 where: bonds (distance) C4'-P energy: -8.371 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -9.568 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -9.427 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: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -104.358452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.390722 (E_RNA) where: Base-Base interactions energy: -68.411 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.116 local terms energy: -35.863607 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -6.170 flat angles P-C4'-P energy: -3.173 tors. eta vs tors. theta energy: -9.692 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: 67 Temperature: 1.050000 Total energy: -106.119893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.119893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.119893 (E_RNA) where: Base-Base interactions energy: -67.165 where: short stacking energy: -26.090 Base-Backbone interact. energy: -2.019 local terms energy: -36.936377 where: bonds (distance) C4'-P energy: -6.284 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.633 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -106.992149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.992149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.992149 (E_RNA) where: Base-Base interactions energy: -69.092 where: short stacking energy: -28.246 Base-Backbone interact. energy: -0.785 local terms energy: -37.114765 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -7.762 flat angles C4'-P-C4' energy: -7.047 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -7.131 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -98.094825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.094825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.094825 (E_RNA) where: Base-Base interactions energy: -66.070 where: short stacking energy: -28.272 Base-Backbone interact. energy: -0.031 local terms energy: -31.994497 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -6.659 flat angles P-C4'-P energy: -4.568 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 0.000 (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: 67 Temperature: 1.200000 Total energy: -94.397326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.438502 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -28.300 Base-Backbone interact. energy: 0.335 local terms energy: -30.004822 where: bonds (distance) C4'-P energy: -8.014 bonds (distance) P-C4' energy: -8.572 flat angles C4'-P-C4' energy: -5.228 flat angles P-C4'-P energy: -4.411 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -96.296008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.296008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.380395 (E_RNA) where: Base-Base interactions energy: -60.402 where: short stacking energy: -22.053 Base-Backbone interact. energy: -0.887 local terms energy: -35.091382 where: bonds (distance) C4'-P energy: -8.805 bonds (distance) P-C4' energy: -7.295 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -3.657 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -80.263208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.263208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.310966 (E_RNA) where: Base-Base interactions energy: -53.039 where: short stacking energy: -20.501 Base-Backbone interact. energy: 0.420 local terms energy: -27.691393 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.201 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -1.828 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -92.719371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.719371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.811485 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -22.282 Base-Backbone interact. energy: -0.803 local terms energy: -31.119642 where: bonds (distance) C4'-P energy: -7.808 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -6.322 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -107.509223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.509223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.601155 (E_RNA) where: Base-Base interactions energy: -72.226 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.458 local terms energy: -34.917093 where: bonds (distance) C4'-P energy: -5.882 bonds (distance) P-C4' energy: -8.351 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -8.216 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -106.505349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.505349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.505349 (E_RNA) where: Base-Base interactions energy: -71.620 where: short stacking energy: -29.359 Base-Backbone interact. energy: -0.510 local terms energy: -34.375229 where: bonds (distance) C4'-P energy: -7.041 bonds (distance) P-C4' energy: -8.255 flat angles C4'-P-C4' energy: -6.579 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -110.016879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.016879 (E_RNA) where: Base-Base interactions energy: -68.985 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.959 local terms energy: -40.073249 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -8.133 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -7.901 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -102.348063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.348063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.349519 (E_RNA) where: Base-Base interactions energy: -70.006 where: short stacking energy: -30.885 Base-Backbone interact. energy: -1.016 local terms energy: -31.327945 where: bonds (distance) C4'-P energy: -7.369 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -4.028 flat angles P-C4'-P energy: -3.068 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -102.922963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.922963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.934717 (E_RNA) where: Base-Base interactions energy: -68.468 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.544 local terms energy: -33.922832 where: bonds (distance) C4'-P energy: -7.488 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -6.174 flat angles P-C4'-P energy: -4.239 tors. eta vs tors. theta energy: -8.238 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -97.060167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.060167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.134510 (E_RNA) where: Base-Base interactions energy: -65.152 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.005 local terms energy: -31.978029 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -95.943136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.943136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.961892 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -24.047 Base-Backbone interact. energy: -0.036 local terms energy: -34.118918 where: bonds (distance) C4'-P energy: -7.129 bonds (distance) P-C4' energy: -6.892 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -4.750 tors. eta vs tors. theta energy: -7.779 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -93.793129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.793129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.805568 (E_RNA) where: Base-Base interactions energy: -59.427 where: short stacking energy: -20.208 Base-Backbone interact. energy: -0.270 local terms energy: -34.108517 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.998 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -96.607435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.607435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.626588 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -24.418 Base-Backbone interact. energy: -0.771 local terms energy: -30.174872 where: bonds (distance) C4'-P energy: -4.197 bonds (distance) P-C4' energy: -6.184 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -5.247 tors. eta vs tors. theta energy: -7.225 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -84.093481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.093481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.131179 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -20.666 Base-Backbone interact. energy: 0.107 local terms energy: -27.344466 where: bonds (distance) C4'-P energy: -6.130 bonds (distance) P-C4' energy: -4.364 flat angles C4'-P-C4' energy: -7.451 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -3.178 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -108.868159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.868159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.913341 (E_RNA) where: Base-Base interactions energy: -71.807 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.005 local terms energy: -37.100751 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.117 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -8.192 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -103.472008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.472008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.474026 (E_RNA) where: Base-Base interactions energy: -72.168 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.002 local terms energy: -31.304851 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -5.561 flat angles P-C4'-P energy: -4.377 tors. eta vs tors. theta energy: -7.315 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -105.304246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.304246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.304246 (E_RNA) where: Base-Base interactions energy: -74.436 where: short stacking energy: -31.262 Base-Backbone interact. energy: -0.919 local terms energy: -29.949110 where: bonds (distance) C4'-P energy: -8.565 bonds (distance) P-C4' energy: -6.220 flat angles C4'-P-C4' energy: -7.916 flat angles P-C4'-P energy: 0.172 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -99.941712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.941712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.140784 (E_RNA) where: Base-Base interactions energy: -69.115 where: short stacking energy: -28.930 Base-Backbone interact. energy: -0.002 local terms energy: -31.022883 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -6.843 flat angles C4'-P-C4' energy: -8.051 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -101.384913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.384913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.642699 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -30.094 Base-Backbone interact. energy: -0.009 local terms energy: -32.448396 where: bonds (distance) C4'-P energy: -4.586 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.258 (S_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: 69 Temperature: 1.150000 Total energy: -94.213122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.213122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.313856 (E_RNA) where: Base-Base interactions energy: -63.606 where: short stacking energy: -29.888 Base-Backbone interact. energy: -1.423 local terms energy: -29.284857 where: bonds (distance) C4'-P energy: -3.096 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -7.084 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -93.407088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.407088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.409145 (E_RNA) where: Base-Base interactions energy: -58.970 where: short stacking energy: -19.840 Base-Backbone interact. energy: -0.059 local terms energy: -34.380781 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -7.867 flat angles C4'-P-C4' energy: -7.694 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -3.463 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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -98.760689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.760689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846113 (E_RNA) where: Base-Base interactions energy: -60.974 where: short stacking energy: -22.941 Base-Backbone interact. energy: -0.486 local terms energy: -37.386134 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.826 flat angles C4'-P-C4' energy: -7.300 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -7.767 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -92.953224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.953224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.985892 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -21.663 Base-Backbone interact. energy: -1.052 local terms energy: -29.095727 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -4.628 flat angles C4'-P-C4' energy: -5.972 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -5.505 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: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -91.364020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.364020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.399388 (E_RNA) where: Base-Base interactions energy: -60.960 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.049 local terms energy: -30.390936 where: bonds (distance) C4'-P energy: -7.330 bonds (distance) P-C4' energy: -7.696 flat angles C4'-P-C4' energy: -4.624 flat angles P-C4'-P energy: -4.385 tors. eta vs tors. theta energy: -6.356 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -108.318520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.318520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.318520 (E_RNA) where: Base-Base interactions energy: -70.513 where: short stacking energy: -28.180 Base-Backbone interact. energy: -1.637 local terms energy: -36.168458 where: bonds (distance) C4'-P energy: -7.666 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.233 flat angles P-C4'-P energy: -6.060 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -107.019896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.019896 (E_RNA) where: Base-Base interactions energy: -69.474 where: short stacking energy: -28.808 Base-Backbone interact. energy: -1.933 local terms energy: -35.613496 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -7.995 flat angles C4'-P-C4' energy: -7.716 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -107.219871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.219871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.306510 (E_RNA) where: Base-Base interactions energy: -69.533 where: short stacking energy: -31.877 Base-Backbone interact. energy: -0.700 local terms energy: -37.073545 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -7.709 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -102.794164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.794164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.818353 (E_RNA) where: Base-Base interactions energy: -69.804 where: short stacking energy: -28.117 Base-Backbone interact. energy: -0.988 local terms energy: -32.025488 where: bonds (distance) C4'-P energy: -7.382 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -4.477 flat angles P-C4'-P energy: -5.326 tors. eta vs tors. theta energy: -7.123 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -100.759582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.759582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.759582 (E_RNA) where: Base-Base interactions energy: -62.744 where: short stacking energy: -25.286 Base-Backbone interact. energy: -2.015 local terms energy: -36.000575 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -4.857 tors. eta vs tors. theta energy: -8.050 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -98.140152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.140152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.140152 (E_RNA) where: Base-Base interactions energy: -61.002 where: short stacking energy: -26.532 Base-Backbone interact. energy: -0.641 local terms energy: -36.497099 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -4.545 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -9.233 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -97.082402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.082402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.117024 (E_RNA) where: Base-Base interactions energy: -66.377 where: short stacking energy: -28.430 Base-Backbone interact. energy: -0.848 local terms energy: -29.891531 where: bonds (distance) C4'-P energy: -6.877 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -4.779 flat angles P-C4'-P energy: -2.747 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -94.844777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.844777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.853437 (E_RNA) where: Base-Base interactions energy: -67.596 where: short stacking energy: -20.787 Base-Backbone interact. energy: -0.151 local terms energy: -27.106985 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: -4.158 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: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -90.472731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.472731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.621780 (E_RNA) where: Base-Base interactions energy: -63.682 where: short stacking energy: -19.639 Base-Backbone interact. energy: 0.990 local terms energy: -27.930670 where: bonds (distance) C4'-P energy: -6.469 bonds (distance) P-C4' energy: -5.640 flat angles C4'-P-C4' energy: -8.317 flat angles P-C4'-P energy: -2.840 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -89.969972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.969972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.969972 (E_RNA) where: Base-Base interactions energy: -60.512 where: short stacking energy: -23.241 Base-Backbone interact. energy: -0.424 local terms energy: -29.033869 where: bonds (distance) C4'-P energy: -8.511 bonds (distance) P-C4' energy: -7.033 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: 0.373 tors. eta vs tors. theta energy: -6.184 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: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -111.188776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.226383 (E_RNA) where: Base-Base interactions energy: -72.362 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.275 local terms energy: -38.589266 where: bonds (distance) C4'-P energy: -6.217 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -7.618 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -107.532192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532192 (E_RNA) where: Base-Base interactions energy: -73.354 where: short stacking energy: -30.594 Base-Backbone interact. energy: -0.765 local terms energy: -33.412865 where: bonds (distance) C4'-P energy: -5.895 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -6.888 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -6.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -106.511739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.511739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.511739 (E_RNA) where: Base-Base interactions energy: -69.600 where: short stacking energy: -26.249 Base-Backbone interact. energy: -0.983 local terms energy: -35.928843 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -8.366 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -7.353 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -102.023732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.023732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.039970 (E_RNA) where: Base-Base interactions energy: -68.771 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.000 local terms energy: -33.268633 where: bonds (distance) C4'-P energy: -8.085 bonds (distance) P-C4' energy: -7.604 flat angles C4'-P-C4' energy: -3.860 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -7.941 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -98.252431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.252431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.302013 (E_RNA) where: Base-Base interactions energy: -60.856 where: short stacking energy: -26.849 Base-Backbone interact. energy: -1.497 local terms energy: -35.948793 where: bonds (distance) C4'-P energy: -7.224 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -6.662 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -96.280337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.280337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.280337 (E_RNA) where: Base-Base interactions energy: -61.321 where: short stacking energy: -27.038 Base-Backbone interact. energy: -0.120 local terms energy: -34.839314 where: bonds (distance) C4'-P energy: -7.824 bonds (distance) P-C4' energy: -8.277 flat angles C4'-P-C4' energy: -8.367 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -4.963 Dist. restrs. and SS energy: 0.000 (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: 71 Temperature: 1.200000 Total energy: -94.400011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.400011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.400011 (E_RNA) where: Base-Base interactions energy: -67.881 where: short stacking energy: -25.785 Base-Backbone interact. energy: -0.053 local terms energy: -26.466539 where: bonds (distance) C4'-P energy: -6.566 bonds (distance) P-C4' energy: -5.370 flat angles C4'-P-C4' energy: -6.397 flat angles P-C4'-P energy: -2.569 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -94.449378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.449378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.456420 (E_RNA) where: Base-Base interactions energy: -62.475 where: short stacking energy: -25.384 Base-Backbone interact. energy: -0.122 local terms energy: -31.859507 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -4.226 flat angles C4'-P-C4' energy: -7.845 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -7.156 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -101.182470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.182470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.188820 (E_RNA) where: Base-Base interactions energy: -66.317 where: short stacking energy: -26.126 Base-Backbone interact. energy: -0.085 local terms energy: -34.786724 where: bonds (distance) C4'-P energy: -5.936 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -6.007 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -8.229 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: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -89.857631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.857631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.874883 (E_RNA) where: Base-Base interactions energy: -57.994 where: short stacking energy: -20.268 Base-Backbone interact. energy: -0.098 local terms energy: -31.782644 where: bonds (distance) C4'-P energy: -5.903 bonds (distance) P-C4' energy: -7.563 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -4.474 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -109.963924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.963924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.963924 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -27.432 Base-Backbone interact. energy: -2.115 local terms energy: -38.198235 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -7.273 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -6.954 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 0.950000 Total energy: -105.528580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.528580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.574658 (E_RNA) where: Base-Base interactions energy: -70.238 where: short stacking energy: -31.074 Base-Backbone interact. energy: -2.031 local terms energy: -33.305329 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -5.349 flat angles C4'-P-C4' energy: -7.073 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -106.119977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.119977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.130196 (E_RNA) where: Base-Base interactions energy: -72.852 where: short stacking energy: -29.015 Base-Backbone interact. energy: -0.015 local terms energy: -33.263066 where: bonds (distance) C4'-P energy: -6.859 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -5.287 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -103.877095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.877095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.091692 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -27.623 Base-Backbone interact. energy: -0.548 local terms energy: -34.134721 where: bonds (distance) C4'-P energy: -5.828 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -7.224 flat angles P-C4'-P energy: -4.021 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -99.280666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.280666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.329348 (E_RNA) where: Base-Base interactions energy: -67.851 where: short stacking energy: -33.715 Base-Backbone interact. energy: -0.003 local terms energy: -31.474980 where: bonds (distance) C4'-P energy: -7.195 bonds (distance) P-C4' energy: -5.991 flat angles C4'-P-C4' energy: -7.685 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -98.587237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.587237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.625768 (E_RNA) where: Base-Base interactions energy: -67.794 where: short stacking energy: -28.506 Base-Backbone interact. energy: -0.136 local terms energy: -30.695887 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -7.125 flat angles C4'-P-C4' energy: -4.591 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -4.980 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -99.703074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.703074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.798600 (E_RNA) where: Base-Base interactions energy: -65.700 where: short stacking energy: -26.816 Base-Backbone interact. energy: -0.002 local terms energy: -34.096184 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -5.258 flat angles P-C4'-P energy: -4.959 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -96.127790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.127790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127790 (E_RNA) where: Base-Base interactions energy: -64.229 where: short stacking energy: -25.538 Base-Backbone interact. energy: -1.164 local terms energy: -30.735246 where: bonds (distance) C4'-P energy: -6.383 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -4.145 flat angles P-C4'-P energy: -4.509 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (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: 72 Temperature: 1.300000 Total energy: -97.477321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.477321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.477321 (E_RNA) where: Base-Base interactions energy: -64.347 where: short stacking energy: -25.710 Base-Backbone interact. energy: -0.119 local terms energy: -33.011570 where: bonds (distance) C4'-P energy: -6.238 bonds (distance) P-C4' energy: -6.469 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -95.095698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.095698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.095698 (E_RNA) where: Base-Base interactions energy: -61.998 where: short stacking energy: -24.013 Base-Backbone interact. energy: -0.782 local terms energy: -32.316213 where: bonds (distance) C4'-P energy: -7.083 bonds (distance) P-C4' energy: -5.237 flat angles C4'-P-C4' energy: -9.135 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: -0.000 (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: 73 Temperature: 0.900000 Total energy: -109.326374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.326374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.379002 (E_RNA) where: Base-Base interactions energy: -71.450 where: short stacking energy: -30.233 Base-Backbone interact. energy: -1.612 local terms energy: -36.316465 where: bonds (distance) C4'-P energy: -6.105 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -6.247 tors. eta vs tors. theta energy: -6.954 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -109.041072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.041072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.041072 (E_RNA) where: Base-Base interactions energy: -71.908 where: short stacking energy: -31.398 Base-Backbone interact. energy: -0.414 local terms energy: -36.719116 where: bonds (distance) C4'-P energy: -6.291 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -8.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -107.021256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.021256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.021256 (E_RNA) where: Base-Base interactions energy: -71.754 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.700 local terms energy: -34.567936 where: bonds (distance) C4'-P energy: -7.269 bonds (distance) P-C4' energy: -6.210 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -106.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.892498 (E_RNA) where: Base-Base interactions energy: -73.742 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.749 local terms energy: -32.401410 where: bonds (distance) C4'-P energy: -6.751 bonds (distance) P-C4' energy: -5.235 flat angles C4'-P-C4' energy: -5.964 flat angles P-C4'-P energy: -7.035 tors. eta vs tors. theta energy: -7.417 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: 73 Temperature: 1.100000 Total energy: -100.803115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.803115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814002 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -26.859 Base-Backbone interact. energy: -0.078 local terms energy: -35.601803 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -9.034 flat angles C4'-P-C4' energy: -7.634 flat angles P-C4'-P energy: -4.116 tors. eta vs tors. theta energy: -8.393 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: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -101.210437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.210437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.321285 (E_RNA) where: Base-Base interactions energy: -71.944 where: short stacking energy: -30.070 Base-Backbone interact. energy: -0.160 local terms energy: -29.217019 where: bonds (distance) C4'-P energy: -5.539 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -3.016 flat angles P-C4'-P energy: -3.395 tors. eta vs tors. theta energy: -7.926 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: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -100.188328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.188328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.195170 (E_RNA) where: Base-Base interactions energy: -67.381 where: short stacking energy: -25.997 Base-Backbone interact. energy: -0.269 local terms energy: -32.544876 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -5.759 flat angles P-C4'-P energy: -4.703 tors. eta vs tors. theta energy: -6.295 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: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -96.167118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.167118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.260071 (E_RNA) where: Base-Base interactions energy: -59.046 where: short stacking energy: -23.205 Base-Backbone interact. energy: -0.097 local terms energy: -37.117502 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -9.124 flat angles C4'-P-C4' energy: -8.394 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -5.212 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: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -98.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.839542 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -27.246 Base-Backbone interact. energy: -0.357 local terms energy: -30.786817 where: bonds (distance) C4'-P energy: -5.382 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.389 flat angles P-C4'-P energy: -3.620 tors. eta vs tors. theta energy: -8.523 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -91.093125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.093125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.093125 (E_RNA) where: Base-Base interactions energy: -61.714 where: short stacking energy: -21.060 Base-Backbone interact. energy: -0.006 local terms energy: -29.372712 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -4.891 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -4.215 tors. eta vs tors. theta energy: -5.681 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -108.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.172293 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.100 local terms energy: -37.469958 where: bonds (distance) C4'-P energy: -8.611 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -8.796 flat angles P-C4'-P energy: -4.088 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -108.141438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.141438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.226708 (E_RNA) where: Base-Base interactions energy: -71.343 where: short stacking energy: -29.468 Base-Backbone interact. energy: -0.030 local terms energy: -36.854048 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -9.094 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -8.003 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: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -103.509007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.509007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.521179 (E_RNA) where: Base-Base interactions energy: -69.211 where: short stacking energy: -27.538 Base-Backbone interact. energy: -1.024 local terms energy: -33.286653 where: bonds (distance) C4'-P energy: -6.541 bonds (distance) P-C4' energy: -6.166 flat angles C4'-P-C4' energy: -5.620 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -102.580763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.580763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.796256 (E_RNA) where: Base-Base interactions energy: -67.638 where: short stacking energy: -28.356 Base-Backbone interact. energy: -1.502 local terms energy: -33.655958 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -5.925 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -99.700060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.717244 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -23.789 Base-Backbone interact. energy: -0.001 local terms energy: -35.206452 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -5.576 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -99.471297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.471297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.494108 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -27.896 Base-Backbone interact. energy: -0.702 local terms energy: -34.794585 where: bonds (distance) C4'-P energy: -8.263 bonds (distance) P-C4' energy: -7.833 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -2.655 tors. eta vs tors. theta energy: -8.437 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -100.286559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.286559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.301030 (E_RNA) where: Base-Base interactions energy: -64.167 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.057 local terms energy: -36.076544 where: bonds (distance) C4'-P energy: -7.916 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -6.077 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -90.232100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.232100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.268682 (E_RNA) where: Base-Base interactions energy: -57.404 where: short stacking energy: -21.448 Base-Backbone interact. energy: -1.280 local terms energy: -31.584591 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -8.058 flat angles C4'-P-C4' energy: -7.926 flat angles P-C4'-P energy: -6.591 tors. eta vs tors. theta energy: -0.952 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: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -90.679511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.679511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.733333 (E_RNA) where: Base-Base interactions energy: -64.906 where: short stacking energy: -24.100 Base-Backbone interact. energy: 1.151 local terms energy: -26.978216 where: bonds (distance) C4'-P energy: -7.410 bonds (distance) P-C4' energy: -4.327 flat angles C4'-P-C4' energy: -8.470 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -52.340056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -52.340056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.434414 (E_RNA) where: Base-Base interactions energy: -24.408 where: short stacking energy: -18.906 Base-Backbone interact. energy: -0.060 local terms energy: -31.966272 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -5.618 flat angles P-C4'-P energy: -4.120 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -107.243052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.243052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.243052 (E_RNA) where: Base-Base interactions energy: -74.369 where: short stacking energy: -31.197 Base-Backbone interact. energy: -0.751 local terms energy: -32.123216 where: bonds (distance) C4'-P energy: -7.568 bonds (distance) P-C4' energy: -6.418 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -3.963 tors. eta vs tors. theta energy: -5.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -108.234106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.287634 (E_RNA) where: Base-Base interactions energy: -70.904 where: short stacking energy: -30.176 Base-Backbone interact. energy: -0.263 local terms energy: -37.120061 where: bonds (distance) C4'-P energy: -5.526 bonds (distance) P-C4' energy: -8.861 flat angles C4'-P-C4' energy: -7.844 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -9.038 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -105.599196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.599196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.626377 (E_RNA) where: Base-Base interactions energy: -68.817 where: short stacking energy: -28.834 Base-Backbone interact. energy: -1.332 local terms energy: -35.476587 where: bonds (distance) C4'-P energy: -6.081 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -8.596 flat angles P-C4'-P energy: -5.523 tors. eta vs tors. theta energy: -6.612 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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -101.574326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.574326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.619512 (E_RNA) where: Base-Base interactions energy: -68.548 where: short stacking energy: -28.579 Base-Backbone interact. energy: -0.052 local terms energy: -33.019993 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -5.049 flat angles P-C4'-P energy: -3.219 tors. eta vs tors. theta energy: -8.480 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -102.724426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.724426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.795748 (E_RNA) where: Base-Base interactions energy: -70.614 where: short stacking energy: -30.187 Base-Backbone interact. energy: -0.039 local terms energy: -32.142724 where: bonds (distance) C4'-P energy: -5.784 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -6.715 flat angles P-C4'-P energy: -3.763 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -99.117699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.117699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.234979 (E_RNA) where: Base-Base interactions energy: -67.355 where: short stacking energy: -25.684 Base-Backbone interact. energy: -0.014 local terms energy: -31.865802 where: bonds (distance) C4'-P energy: -6.337 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -5.443 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -6.971 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: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -98.771315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.771315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.771315 (E_RNA) where: Base-Base interactions energy: -65.966 where: short stacking energy: -26.296 Base-Backbone interact. energy: -0.006 local terms energy: -32.799091 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -6.361 flat angles C4'-P-C4' energy: -7.767 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -4.397 Dist. restrs. and SS energy: 0.000 (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: 75 Temperature: 1.250000 Total energy: -97.812454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.812454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.836700 (E_RNA) where: Base-Base interactions energy: -63.834 where: short stacking energy: -26.670 Base-Backbone interact. energy: -0.000 local terms energy: -34.002212 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -6.919 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -6.233 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -101.808445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.808445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.187386 (E_RNA) where: Base-Base interactions energy: -67.041 where: short stacking energy: -29.587 Base-Backbone interact. energy: -0.884 local terms energy: -34.261941 where: bonds (distance) C4'-P energy: -7.787 bonds (distance) P-C4' energy: -8.432 flat angles C4'-P-C4' energy: -5.329 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.379 (S_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: -93.147138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.233414 (E_RNA) where: Base-Base interactions energy: -58.657 where: short stacking energy: -25.836 Base-Backbone interact. energy: -0.000 local terms energy: -34.576111 where: bonds (distance) C4'-P energy: -6.697 bonds (distance) P-C4' energy: -6.978 flat angles C4'-P-C4' energy: -7.811 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -108.610835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.610835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.630053 (E_RNA) where: Base-Base interactions energy: -69.565 where: short stacking energy: -28.272 Base-Backbone interact. energy: -1.686 local terms energy: -37.379316 where: bonds (distance) C4'-P energy: -7.311 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -8.738 flat angles P-C4'-P energy: -4.754 tors. eta vs tors. theta energy: -7.514 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: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -108.429072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429072 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -27.268 Base-Backbone interact. energy: -1.092 local terms energy: -36.401148 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -6.915 flat angles P-C4'-P energy: -4.939 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: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -107.659474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.659474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.659474 (E_RNA) where: Base-Base interactions energy: -73.916 where: short stacking energy: -32.753 Base-Backbone interact. energy: -1.005 local terms energy: -32.738307 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -8.440 flat angles C4'-P-C4' energy: -6.852 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -104.606402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.606402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.656746 (E_RNA) where: Base-Base interactions energy: -66.962 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.007 local terms energy: -37.687391 where: bonds (distance) C4'-P energy: -7.017 bonds (distance) P-C4' energy: -6.177 flat angles C4'-P-C4' energy: -9.227 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -105.634041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.733466 (E_RNA) where: Base-Base interactions energy: -69.744 where: short stacking energy: -30.338 Base-Backbone interact. energy: -1.023 local terms energy: -34.966620 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.188 flat angles P-C4'-P energy: -3.815 tors. eta vs tors. theta energy: -6.318 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -101.898785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.906882 (E_RNA) where: Base-Base interactions energy: -69.806 where: short stacking energy: -29.954 Base-Backbone interact. energy: -0.054 local terms energy: -32.046183 where: bonds (distance) C4'-P energy: -7.030 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -5.301 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -95.656326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.656326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.656326 (E_RNA) where: Base-Base interactions energy: -61.966 where: short stacking energy: -27.565 Base-Backbone interact. energy: -0.000 local terms energy: -33.690566 where: bonds (distance) C4'-P energy: -7.418 bonds (distance) P-C4' energy: -7.677 flat angles C4'-P-C4' energy: -5.000 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -90.474319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.474319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.753355 (E_RNA) where: Base-Base interactions energy: -62.547 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.019 local terms energy: -28.187064 where: bonds (distance) C4'-P energy: -5.642 bonds (distance) P-C4' energy: -6.495 flat angles C4'-P-C4' energy: -7.371 flat angles P-C4'-P energy: -3.937 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -85.491974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.491974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.726801 (E_RNA) where: Base-Base interactions energy: -53.751 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.189 local terms energy: -31.786844 where: bonds (distance) C4'-P energy: -6.710 bonds (distance) P-C4' energy: -7.544 flat angles C4'-P-C4' energy: -5.833 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -89.059887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.059887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.070717 (E_RNA) where: Base-Base interactions energy: -61.688 where: short stacking energy: -22.647 Base-Backbone interact. energy: -0.192 local terms energy: -27.190873 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -1.009 flat angles C4'-P-C4' energy: -4.905 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -7.743 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -104.286816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.286816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.286816 (E_RNA) where: Base-Base interactions energy: -69.538 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.009 local terms energy: -34.739698 where: bonds (distance) C4'-P energy: -7.969 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: -2.727 tors. eta vs tors. theta energy: -7.267 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 0.950000 Total energy: -108.346707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.346707 (E_RNA) where: Base-Base interactions energy: -72.914 where: short stacking energy: -30.752 Base-Backbone interact. energy: -0.000 local terms energy: -35.432719 where: bonds (distance) C4'-P energy: -7.063 bonds (distance) P-C4' energy: -7.499 flat angles C4'-P-C4' energy: -8.062 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -7.772 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -109.384733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.384733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403193 (E_RNA) where: Base-Base interactions energy: -69.543 where: short stacking energy: -27.892 Base-Backbone interact. energy: -1.233 local terms energy: -38.627757 where: bonds (distance) C4'-P energy: -7.266 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.244 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -8.835 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -104.834276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.834276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.834276 (E_RNA) where: Base-Base interactions energy: -70.137 where: short stacking energy: -28.380 Base-Backbone interact. energy: -1.668 local terms energy: -33.029342 where: bonds (distance) C4'-P energy: -5.269 bonds (distance) P-C4' energy: -9.112 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -3.162 tors. eta vs tors. theta energy: -8.783 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -99.421159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.446481 (E_RNA) where: Base-Base interactions energy: -70.442 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.020 local terms energy: -28.984360 where: bonds (distance) C4'-P energy: -3.874 bonds (distance) P-C4' energy: -8.274 flat angles C4'-P-C4' energy: -7.612 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -101.521835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.694554 (E_RNA) where: Base-Base interactions energy: -68.234 where: short stacking energy: -29.588 Base-Backbone interact. energy: -0.642 local terms energy: -32.819049 where: bonds (distance) C4'-P energy: -5.767 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.546 flat angles P-C4'-P energy: -4.736 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -97.785517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.785517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.884788 (E_RNA) where: Base-Base interactions energy: -64.116 where: short stacking energy: -25.994 Base-Backbone interact. energy: -0.000 local terms energy: -33.768257 where: bonds (distance) C4'-P energy: -6.645 bonds (distance) P-C4' energy: -7.041 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -7.239 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: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -96.001438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.001438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.001438 (E_RNA) where: Base-Base interactions energy: -66.252 where: short stacking energy: -25.743 Base-Backbone interact. energy: 0.038 local terms energy: -29.787636 where: bonds (distance) C4'-P energy: -4.043 bonds (distance) P-C4' energy: -8.345 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (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: 77 Temperature: 1.300000 Total energy: -93.006039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.006039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.270369 (E_RNA) where: Base-Base interactions energy: -62.403 where: short stacking energy: -25.000 Base-Backbone interact. energy: -0.068 local terms energy: -30.799307 where: bonds (distance) C4'-P energy: -6.809 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -6.182 flat angles P-C4'-P energy: -3.897 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -88.358801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.358801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.429660 (E_RNA) where: Base-Base interactions energy: -57.200 where: short stacking energy: -20.691 Base-Backbone interact. energy: -0.800 local terms energy: -30.429431 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.330 flat angles P-C4'-P energy: 0.397 tors. eta vs tors. theta energy: -7.371 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -110.344552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.344552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.441471 (E_RNA) where: Base-Base interactions energy: -71.542 where: short stacking energy: -30.375 Base-Backbone interact. energy: -1.632 local terms energy: -37.267245 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -8.214 flat angles C4'-P-C4' energy: -5.942 flat angles P-C4'-P energy: -7.857 tors. eta vs tors. theta energy: -7.401 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: 78 Temperature: 0.950000 Total energy: -105.404229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.404229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.458781 (E_RNA) where: Base-Base interactions energy: -69.372 where: short stacking energy: -29.117 Base-Backbone interact. energy: -1.699 local terms energy: -34.387316 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -8.354 flat angles C4'-P-C4' energy: -5.764 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -6.577 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -104.846941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.846941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.846941 (E_RNA) where: Base-Base interactions energy: -69.011 where: short stacking energy: -28.470 Base-Backbone interact. energy: -0.002 local terms energy: -35.834220 where: bonds (distance) C4'-P energy: -7.634 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -7.194 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -6.909 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -100.262242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.262242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.300671 (E_RNA) where: Base-Base interactions energy: -68.046 where: short stacking energy: -25.961 Base-Backbone interact. energy: -0.491 local terms energy: -31.763560 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.630 flat angles C4'-P-C4' energy: -7.494 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -105.643767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.643767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.643767 (E_RNA) where: Base-Base interactions energy: -67.898 where: short stacking energy: -32.841 Base-Backbone interact. energy: -0.001 local terms energy: -37.745160 where: bonds (distance) C4'-P energy: -6.061 bonds (distance) P-C4' energy: -8.361 flat angles C4'-P-C4' energy: -8.982 flat angles P-C4'-P energy: -5.964 tors. eta vs tors. theta energy: -8.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -100.734348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.734348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.814684 (E_RNA) where: Base-Base interactions energy: -63.170 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.435 local terms energy: -37.209638 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -9.087 flat angles C4'-P-C4' energy: -5.824 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -8.349 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: 78 Temperature: 1.200000 Total energy: -82.638679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.638679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.672855 (E_RNA) where: Base-Base interactions energy: -59.641 where: short stacking energy: -23.184 Base-Backbone interact. energy: 2.932 local terms energy: -25.964198 where: bonds (distance) C4'-P energy: -3.763 bonds (distance) P-C4' energy: -7.744 flat angles C4'-P-C4' energy: -4.020 flat angles P-C4'-P energy: -4.232 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -97.703006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.703006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.850274 (E_RNA) where: Base-Base interactions energy: -62.925 where: short stacking energy: -25.524 Base-Backbone interact. energy: -0.447 local terms energy: -34.478308 where: bonds (distance) C4'-P energy: -6.881 bonds (distance) P-C4' energy: -8.401 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -3.721 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -92.518823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.518823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.534986 (E_RNA) where: Base-Base interactions energy: -62.988 where: short stacking energy: -20.356 Base-Backbone interact. energy: -0.059 local terms energy: -29.488549 where: bonds (distance) C4'-P energy: -4.649 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -7.434 flat angles P-C4'-P energy: -0.872 tors. eta vs tors. theta energy: -8.580 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: 78 Temperature: 1.350000 Total energy: -88.065600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.065600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.127947 (E_RNA) where: Base-Base interactions energy: -59.327 where: short stacking energy: -21.917 Base-Backbone interact. energy: -0.075 local terms energy: -28.725152 where: bonds (distance) C4'-P energy: -5.617 bonds (distance) P-C4' energy: -6.438 flat angles C4'-P-C4' energy: -6.488 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -4.894 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -106.323715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.323715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.419917 (E_RNA) where: Base-Base interactions energy: -71.308 where: short stacking energy: -28.846 Base-Backbone interact. energy: -0.774 local terms energy: -34.338323 where: bonds (distance) C4'-P energy: -8.665 bonds (distance) P-C4' energy: -4.600 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -6.550 tors. eta vs tors. theta energy: -7.584 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: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -106.888906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.888906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.891099 (E_RNA) where: Base-Base interactions energy: -72.708 where: short stacking energy: -30.948 Base-Backbone interact. energy: -1.506 local terms energy: -32.676779 where: bonds (distance) C4'-P energy: -6.674 bonds (distance) P-C4' energy: -6.027 flat angles C4'-P-C4' energy: -5.578 flat angles P-C4'-P energy: -5.339 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -103.480336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.480336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.480336 (E_RNA) where: Base-Base interactions energy: -71.659 where: short stacking energy: -28.959 Base-Backbone interact. energy: -1.510 local terms energy: -30.311518 where: bonds (distance) C4'-P energy: -4.090 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -6.072 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -101.028315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.028315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.077574 (E_RNA) where: Base-Base interactions energy: -65.950 where: short stacking energy: -30.274 Base-Backbone interact. energy: -0.789 local terms energy: -34.338504 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -5.148 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -8.432 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: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -101.541814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.541814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.716790 (E_RNA) where: Base-Base interactions energy: -64.291 where: short stacking energy: -27.437 Base-Backbone interact. energy: -0.353 local terms energy: -37.072486 where: bonds (distance) C4'-P energy: -9.028 bonds (distance) P-C4' energy: -6.410 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -97.283111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.283111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.321942 (E_RNA) where: Base-Base interactions energy: -64.516 where: short stacking energy: -26.752 Base-Backbone interact. energy: -0.374 local terms energy: -32.431257 where: bonds (distance) C4'-P energy: -7.493 bonds (distance) P-C4' energy: -7.361 flat angles C4'-P-C4' energy: -5.595 flat angles P-C4'-P energy: -4.384 tors. eta vs tors. theta energy: -7.599 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: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -99.031622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.031622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.060880 (E_RNA) where: Base-Base interactions energy: -69.321 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.719 local terms energy: -29.020584 where: bonds (distance) C4'-P energy: -7.820 bonds (distance) P-C4' energy: -5.720 flat angles C4'-P-C4' energy: -6.528 flat angles P-C4'-P energy: -4.126 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -99.993590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.993590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.993590 (E_RNA) where: Base-Base interactions energy: -66.068 where: short stacking energy: -29.362 Base-Backbone interact. energy: -0.000 local terms energy: -33.925094 where: bonds (distance) C4'-P energy: -6.773 bonds (distance) P-C4' energy: -5.998 flat angles C4'-P-C4' energy: -8.353 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -7.011 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -90.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.177479 (E_RNA) where: Base-Base interactions energy: -62.449 where: short stacking energy: -23.537 Base-Backbone interact. energy: -0.692 local terms energy: -28.036384 where: bonds (distance) C4'-P energy: -7.133 bonds (distance) P-C4' energy: -4.585 flat angles C4'-P-C4' energy: -7.709 flat angles P-C4'-P energy: -1.457 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -95.019900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.019900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.019900 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -24.281 Base-Backbone interact. energy: 0.477 local terms energy: -32.561787 where: bonds (distance) C4'-P energy: -5.908 bonds (distance) P-C4' energy: -7.273 flat angles C4'-P-C4' energy: -8.746 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -110.104737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.104737 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -31.170 Base-Backbone interact. energy: -0.306 local terms energy: -36.394454 where: bonds (distance) C4'-P energy: -8.156 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 0.950000 Total energy: -108.096582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.096582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100292 (E_RNA) where: Base-Base interactions energy: -71.616 where: short stacking energy: -28.376 Base-Backbone interact. energy: -0.618 local terms energy: -35.866440 where: bonds (distance) C4'-P energy: -8.751 bonds (distance) P-C4' energy: -8.668 flat angles C4'-P-C4' energy: -4.899 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -7.661 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: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -105.784472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784472 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -26.714 Base-Backbone interact. energy: -1.085 local terms energy: -32.491157 where: bonds (distance) C4'-P energy: -6.404 bonds (distance) P-C4' energy: -8.823 flat angles C4'-P-C4' energy: -6.069 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (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: 80 Temperature: 1.050000 Total energy: -102.413511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.413511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.432323 (E_RNA) where: Base-Base interactions energy: -67.309 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.380 local terms energy: -34.742882 where: bonds (distance) C4'-P energy: -6.495 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -6.198 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -102.851208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.851208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.853392 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -23.126 Base-Backbone interact. energy: -0.003 local terms energy: -35.524570 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -6.826 flat angles C4'-P-C4' energy: -7.794 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -5.959 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: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -96.921490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.921490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.261773 (E_RNA) where: Base-Base interactions energy: -66.844 where: short stacking energy: -26.214 Base-Backbone interact. energy: -1.379 local terms energy: -29.039477 where: bonds (distance) C4'-P energy: -6.168 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -8.076 flat angles P-C4'-P energy: -4.800 tors. eta vs tors. theta energy: -2.669 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -99.092504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.092504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.130824 (E_RNA) where: Base-Base interactions energy: -66.652 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.876 local terms energy: -31.603133 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -7.020 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -98.759819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.759819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.775319 (E_RNA) where: Base-Base interactions energy: -64.538 where: short stacking energy: -25.437 Base-Backbone interact. energy: -0.011 local terms energy: -34.226301 where: bonds (distance) C4'-P energy: -7.071 bonds (distance) P-C4' energy: -7.622 flat angles C4'-P-C4' energy: -7.595 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -6.655 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: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -58.861330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -58.861330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -59.774523 (E_RNA) where: Base-Base interactions energy: -29.745 where: short stacking energy: -19.042 Base-Backbone interact. energy: -0.171 local terms energy: -29.858464 where: bonds (distance) C4'-P energy: -5.793 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -4.931 flat angles P-C4'-P energy: -3.056 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.913 (S_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: 80 Temperature: 1.350000 Total energy: -94.707041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.707041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.707041 (E_RNA) where: Base-Base interactions energy: -62.465 where: short stacking energy: -26.399 Base-Backbone interact. energy: -0.412 local terms energy: -31.829760 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -5.156 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -108.105634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.119196 (E_RNA) where: Base-Base interactions energy: -70.050 where: short stacking energy: -29.527 Base-Backbone interact. energy: -1.890 local terms energy: -36.179325 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -8.072 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -5.050 tors. eta vs tors. theta energy: -7.453 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -107.293220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.293220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329980 (E_RNA) where: Base-Base interactions energy: -72.673 where: short stacking energy: -30.607 Base-Backbone interact. energy: -1.445 local terms energy: -33.211607 where: bonds (distance) C4'-P energy: -6.379 bonds (distance) P-C4' energy: -7.140 flat angles C4'-P-C4' energy: -6.127 flat angles P-C4'-P energy: -6.292 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -100.161938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.161938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.189934 (E_RNA) where: Base-Base interactions energy: -69.458 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.000 local terms energy: -30.731314 where: bonds (distance) C4'-P energy: -5.497 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -8.125 flat angles P-C4'-P energy: -3.875 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -104.368185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.368185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.431536 (E_RNA) where: Base-Base interactions energy: -66.343 where: short stacking energy: -26.071 Base-Backbone interact. energy: -1.798 local terms energy: -36.290318 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -7.508 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -8.255 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: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -101.843938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.843938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.893682 (E_RNA) where: Base-Base interactions energy: -67.050 where: short stacking energy: -26.496 Base-Backbone interact. energy: -0.041 local terms energy: -34.802886 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -6.247 flat angles C4'-P-C4' energy: -5.801 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -99.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.589028 (E_RNA) where: Base-Base interactions energy: -64.312 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.001 local terms energy: -35.275822 where: bonds (distance) C4'-P energy: -6.785 bonds (distance) P-C4' energy: -7.787 flat angles C4'-P-C4' energy: -6.809 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -9.788 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -99.611642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.611642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.715300 (E_RNA) where: Base-Base interactions energy: -69.256 where: short stacking energy: -30.187 Base-Backbone interact. energy: 0.884 local terms energy: -31.343611 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.566 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -2.986 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -95.485895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.485895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.728362 (E_RNA) where: Base-Base interactions energy: -64.966 where: short stacking energy: -23.045 Base-Backbone interact. energy: -0.003 local terms energy: -30.758795 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -5.759 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -2.241 tors. eta vs tors. theta energy: -7.384 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -54.067052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.067052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.579297 (E_RNA) where: Base-Base interactions energy: -32.058 where: short stacking energy: -13.371 Base-Backbone interact. energy: 0.394 local terms energy: -24.915750 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -8.330 flat angles C4'-P-C4' energy: -5.035 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 2.512 (S_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: 81 Temperature: 1.350000 Total energy: -79.766522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.868878 (E_RNA) where: Base-Base interactions energy: -53.412 where: short stacking energy: -18.095 Base-Backbone interact. energy: -0.503 local terms energy: -25.953604 where: bonds (distance) C4'-P energy: -7.642 bonds (distance) P-C4' energy: -6.674 flat angles C4'-P-C4' energy: -2.652 flat angles P-C4'-P energy: -4.945 tors. eta vs tors. theta energy: -4.041 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -108.634661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.634661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.669003 (E_RNA) where: Base-Base interactions energy: -70.005 where: short stacking energy: -27.851 Base-Backbone interact. energy: -1.379 local terms energy: -37.285103 where: bonds (distance) C4'-P energy: -7.746 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -7.852 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -103.759386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.759386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.930509 (E_RNA) where: Base-Base interactions energy: -68.828 where: short stacking energy: -29.493 Base-Backbone interact. energy: -1.134 local terms energy: -33.968118 where: bonds (distance) C4'-P energy: -7.678 bonds (distance) P-C4' energy: -5.262 flat angles C4'-P-C4' energy: -8.251 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -7.353 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -98.314937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.314937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.314937 (E_RNA) where: Base-Base interactions energy: -61.298 where: short stacking energy: -20.381 Base-Backbone interact. energy: -0.115 local terms energy: -36.901516 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.104 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -5.401 Dist. restrs. and SS energy: 0.000 (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: 82 Temperature: 1.050000 Total energy: -101.423860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.423860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.586533 (E_RNA) where: Base-Base interactions energy: -67.671 where: short stacking energy: -29.052 Base-Backbone interact. energy: -2.013 local terms energy: -31.902027 where: bonds (distance) C4'-P energy: -5.607 bonds (distance) P-C4' energy: -6.103 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -6.824 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: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -103.334339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.334339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.565666 (E_RNA) where: Base-Base interactions energy: -69.590 where: short stacking energy: -26.937 Base-Backbone interact. energy: -0.910 local terms energy: -33.065180 where: bonds (distance) C4'-P energy: -7.915 bonds (distance) P-C4' energy: -6.851 flat angles C4'-P-C4' energy: -6.075 flat angles P-C4'-P energy: -6.947 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -105.960423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.960423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.966657 (E_RNA) where: Base-Base interactions energy: -67.628 where: short stacking energy: -25.846 Base-Backbone interact. energy: -0.792 local terms energy: -37.546377 where: bonds (distance) C4'-P energy: -6.735 bonds (distance) P-C4' energy: -7.584 flat angles C4'-P-C4' energy: -7.936 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -7.718 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -99.018616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.018616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.106979 (E_RNA) where: Base-Base interactions energy: -64.027 where: short stacking energy: -26.200 Base-Backbone interact. energy: -1.647 local terms energy: -33.433834 where: bonds (distance) C4'-P energy: -5.485 bonds (distance) P-C4' energy: -7.323 flat angles C4'-P-C4' energy: -6.471 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -98.234634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.234634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.282308 (E_RNA) where: Base-Base interactions energy: -62.139 where: short stacking energy: -23.354 Base-Backbone interact. energy: -1.172 local terms energy: -34.972011 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -6.883 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -6.594 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -84.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.097541 (E_RNA) where: Base-Base interactions energy: -56.104 where: short stacking energy: -28.007 Base-Backbone interact. energy: -0.661 local terms energy: -28.331783 where: bonds (distance) C4'-P energy: -8.114 bonds (distance) P-C4' energy: -4.439 flat angles C4'-P-C4' energy: -8.318 flat angles P-C4'-P energy: -0.812 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -55.286474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.286474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.467995 (E_RNA) where: Base-Base interactions energy: -28.526 where: short stacking energy: -15.916 Base-Backbone interact. energy: -0.001 local terms energy: -27.941198 where: bonds (distance) C4'-P energy: -6.549 bonds (distance) P-C4' energy: -5.374 flat angles C4'-P-C4' energy: -6.502 flat angles P-C4'-P energy: -3.915 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 1.182 (S_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: 83 Temperature: 0.900000 Total energy: -108.819921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.819921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.851134 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -30.923 Base-Backbone interact. energy: -0.072 local terms energy: -36.002083 where: bonds (distance) C4'-P energy: -8.557 bonds (distance) P-C4' energy: -7.143 flat angles C4'-P-C4' energy: -8.384 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -7.404 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: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -104.782500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.782500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.782500 (E_RNA) where: Base-Base interactions energy: -69.526 where: short stacking energy: -28.831 Base-Backbone interact. energy: -0.542 local terms energy: -34.714658 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -7.193 flat angles P-C4'-P energy: -2.425 tors. eta vs tors. theta energy: -8.289 Dist. restrs. and SS energy: 0.000 (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: 83 Temperature: 1.000000 Total energy: -102.179354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.231939 (E_RNA) where: Base-Base interactions energy: -63.699 where: short stacking energy: -25.901 Base-Backbone interact. energy: -0.433 local terms energy: -38.100400 where: bonds (distance) C4'-P energy: -9.037 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -6.703 flat angles P-C4'-P energy: -4.350 tors. eta vs tors. theta energy: -8.880 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: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -103.535686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.535686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.566613 (E_RNA) where: Base-Base interactions energy: -70.888 where: short stacking energy: -29.143 Base-Backbone interact. energy: -0.014 local terms energy: -32.664755 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -6.026 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -5.296 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: 83 Temperature: 1.100000 Total energy: -102.978105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.978105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.978105 (E_RNA) where: Base-Base interactions energy: -71.470 where: short stacking energy: -28.839 Base-Backbone interact. energy: -0.883 local terms energy: -30.625460 where: bonds (distance) C4'-P energy: -7.629 bonds (distance) P-C4' energy: -5.818 flat angles C4'-P-C4' energy: -7.402 flat angles P-C4'-P energy: -1.844 tors. eta vs tors. theta energy: -7.933 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: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -99.657664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.657664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.716201 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -25.829 Base-Backbone interact. energy: -1.336 local terms energy: -32.802719 where: bonds (distance) C4'-P energy: -7.650 bonds (distance) P-C4' energy: -6.110 flat angles C4'-P-C4' energy: -6.224 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -7.028 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -97.627660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.627660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.721735 (E_RNA) where: Base-Base interactions energy: -63.226 where: short stacking energy: -25.426 Base-Backbone interact. energy: -0.068 local terms energy: -34.427342 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -3.244 tors. eta vs tors. theta energy: -7.635 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -98.243947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.243947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.243947 (E_RNA) where: Base-Base interactions energy: -63.538 where: short stacking energy: -23.455 Base-Backbone interact. energy: -2.013 local terms energy: -32.693186 where: bonds (distance) C4'-P energy: -4.943 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: -0.000 (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: 83 Temperature: 1.300000 Total energy: -98.121254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.121254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.159506 (E_RNA) where: Base-Base interactions energy: -65.300 where: short stacking energy: -28.317 Base-Backbone interact. energy: -0.000 local terms energy: -32.859038 where: bonds (distance) C4'-P energy: -6.604 bonds (distance) P-C4' energy: -8.898 flat angles C4'-P-C4' energy: -5.587 flat angles P-C4'-P energy: -4.942 tors. eta vs tors. theta energy: -6.829 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -73.671187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.671187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.674679 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -16.954 Base-Backbone interact. energy: -0.068 local terms energy: -21.066470 where: bonds (distance) C4'-P energy: -7.390 bonds (distance) P-C4' energy: -7.429 flat angles C4'-P-C4' energy: -2.890 flat angles P-C4'-P energy: -4.198 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -107.125892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.125892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.163242 (E_RNA) where: Base-Base interactions energy: -68.095 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.181 local terms energy: -38.886703 where: bonds (distance) C4'-P energy: -8.102 bonds (distance) P-C4' energy: -8.633 flat angles C4'-P-C4' energy: -8.478 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -7.153 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -106.195937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.195937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.217643 (E_RNA) where: Base-Base interactions energy: -69.075 where: short stacking energy: -27.920 Base-Backbone interact. energy: -2.173 local terms energy: -34.969759 where: bonds (distance) C4'-P energy: -8.673 bonds (distance) P-C4' energy: -7.358 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -103.719107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.719107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.734323 (E_RNA) where: Base-Base interactions energy: -69.068 where: short stacking energy: -29.262 Base-Backbone interact. energy: -1.213 local terms energy: -33.454181 where: bonds (distance) C4'-P energy: -5.233 bonds (distance) P-C4' energy: -7.720 flat angles C4'-P-C4' energy: -6.211 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -7.302 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: 3 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -105.647587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.647587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.647587 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -29.581 Base-Backbone interact. energy: -0.471 local terms energy: -34.812722 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -6.552 flat angles P-C4'-P energy: -5.179 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -100.096540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.096540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.167818 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.045 local terms energy: -34.431831 where: bonds (distance) C4'-P energy: -8.619 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -3.306 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -97.630404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.630404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.635833 (E_RNA) where: Base-Base interactions energy: -64.808 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.211 local terms energy: -32.616545 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.189 flat angles C4'-P-C4' energy: -7.637 flat angles P-C4'-P energy: -3.147 tors. eta vs tors. theta energy: -5.861 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: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -104.153359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.153359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.270501 (E_RNA) where: Base-Base interactions energy: -68.456 where: short stacking energy: -27.415 Base-Backbone interact. energy: -0.938 local terms energy: -34.876191 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -8.164 flat angles C4'-P-C4' energy: -7.293 flat angles P-C4'-P energy: -3.831 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -96.613892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.613892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.613892 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.003 local terms energy: -31.127111 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -7.880 flat angles P-C4'-P energy: -4.412 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -93.075710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.075710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.077089 (E_RNA) where: Base-Base interactions energy: -62.552 where: short stacking energy: -21.917 Base-Backbone interact. energy: -0.188 local terms energy: -30.337174 where: bonds (distance) C4'-P energy: -7.555 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -7.116 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -4.060 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -91.011812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.011812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.054569 (E_RNA) where: Base-Base interactions energy: -59.093 where: short stacking energy: -24.592 Base-Backbone interact. energy: -0.497 local terms energy: -31.464285 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -6.280 flat angles C4'-P-C4' energy: -5.278 flat angles P-C4'-P energy: -4.479 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -104.542214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.542214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.612821 (E_RNA) where: Base-Base interactions energy: -68.690 where: short stacking energy: -26.962 Base-Backbone interact. energy: -0.217 local terms energy: -35.705900 where: bonds (distance) C4'-P energy: -7.456 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -7.355 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -104.096391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.144147 (E_RNA) where: Base-Base interactions energy: -67.483 where: short stacking energy: -31.318 Base-Backbone interact. energy: -0.473 local terms energy: -36.188135 where: bonds (distance) C4'-P energy: -7.013 bonds (distance) P-C4' energy: -7.459 flat angles C4'-P-C4' energy: -7.980 flat angles P-C4'-P energy: -5.448 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -105.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.645731 (E_RNA) where: Base-Base interactions energy: -68.429 where: short stacking energy: -27.566 Base-Backbone interact. energy: -1.605 local terms energy: -35.612410 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -9.352 flat angles C4'-P-C4' energy: -5.831 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 0.000 (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: 85 Temperature: 1.050000 Total energy: -104.244384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.244384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.244384 (E_RNA) where: Base-Base interactions energy: -67.237 where: short stacking energy: -26.248 Base-Backbone interact. energy: -0.162 local terms energy: -36.845818 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -8.637 flat angles C4'-P-C4' energy: -6.123 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -100.959265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.959265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.220566 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -26.401 Base-Backbone interact. energy: -0.905 local terms energy: -34.252763 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -4.119 tors. eta vs tors. theta energy: -6.746 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -100.265434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.265434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.379858 (E_RNA) where: Base-Base interactions energy: -65.991 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.457 local terms energy: -33.931317 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -8.619 flat angles C4'-P-C4' energy: -7.532 flat angles P-C4'-P energy: -2.772 tors. eta vs tors. theta energy: -7.831 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -100.345792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.345792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.366033 (E_RNA) where: Base-Base interactions energy: -64.880 where: short stacking energy: -28.550 Base-Backbone interact. energy: -0.045 local terms energy: -35.441167 where: bonds (distance) C4'-P energy: -7.670 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -7.984 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -6.174 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -95.674558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.674558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.682366 (E_RNA) where: Base-Base interactions energy: -61.341 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.012 local terms energy: -34.329495 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -7.799 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -1.509 tors. eta vs tors. theta energy: -9.123 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -57.492187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -57.492187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -62.169028 (E_RNA) where: Base-Base interactions energy: -38.347 where: short stacking energy: -17.315 Base-Backbone interact. energy: -0.108 local terms energy: -23.714157 where: bonds (distance) C4'-P energy: -7.203 bonds (distance) P-C4' energy: -5.477 flat angles C4'-P-C4' energy: -6.557 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 4.677 (S_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: 85 Temperature: 1.350000 Total energy: -100.551656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.551656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.566625 (E_RNA) where: Base-Base interactions energy: -69.393 where: short stacking energy: -24.915 Base-Backbone interact. energy: -0.001 local terms energy: -31.172900 where: bonds (distance) C4'-P energy: -5.224 bonds (distance) P-C4' energy: -7.326 flat angles C4'-P-C4' energy: -7.989 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -4.935 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -109.432685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.432685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.432685 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -29.597 Base-Backbone interact. energy: -0.294 local terms energy: -36.909401 where: bonds (distance) C4'-P energy: -7.559 bonds (distance) P-C4' energy: -8.618 flat angles C4'-P-C4' energy: -7.483 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -107.433877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.433877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.464887 (E_RNA) where: Base-Base interactions energy: -73.435 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.712 local terms energy: -33.317783 where: bonds (distance) C4'-P energy: -4.177 bonds (distance) P-C4' energy: -7.858 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -103.820677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.820677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.820677 (E_RNA) where: Base-Base interactions energy: -71.056 where: short stacking energy: -29.546 Base-Backbone interact. energy: 0.874 local terms energy: -33.638863 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -4.845 flat angles C4'-P-C4' energy: -4.204 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -9.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -104.473112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.473112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.516678 (E_RNA) where: Base-Base interactions energy: -66.752 where: short stacking energy: -26.262 Base-Backbone interact. energy: -1.991 local terms energy: -35.773810 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.230 flat angles C4'-P-C4' energy: -6.000 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -102.020268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.020268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.020268 (E_RNA) where: Base-Base interactions energy: -70.831 where: short stacking energy: -28.615 Base-Backbone interact. energy: -0.410 local terms energy: -30.779288 where: bonds (distance) C4'-P energy: -5.606 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -6.640 flat angles P-C4'-P energy: -2.119 tors. eta vs tors. theta energy: -7.382 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -97.642618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.642618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.642618 (E_RNA) where: Base-Base interactions energy: -66.630 where: short stacking energy: -25.386 Base-Backbone interact. energy: -0.279 local terms energy: -30.733716 where: bonds (distance) C4'-P energy: -5.808 bonds (distance) P-C4' energy: -8.566 flat angles C4'-P-C4' energy: -5.348 flat angles P-C4'-P energy: -2.523 tors. eta vs tors. theta energy: -8.488 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -94.562425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.562425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.562425 (E_RNA) where: Base-Base interactions energy: -64.131 where: short stacking energy: -26.734 Base-Backbone interact. energy: -0.043 local terms energy: -30.388432 where: bonds (distance) C4'-P energy: -7.551 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.682 flat angles P-C4'-P energy: -1.221 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -99.314257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.314257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.314257 (E_RNA) where: Base-Base interactions energy: -68.962 where: short stacking energy: -29.845 Base-Backbone interact. energy: -0.059 local terms energy: -30.293524 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -6.192 flat angles C4'-P-C4' energy: -8.139 flat angles P-C4'-P energy: -4.152 tors. eta vs tors. theta energy: -4.462 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -91.761561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.761561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.798088 (E_RNA) where: Base-Base interactions energy: -62.874 where: short stacking energy: -23.957 Base-Backbone interact. energy: -0.076 local terms energy: -28.848662 where: bonds (distance) C4'-P energy: -5.183 bonds (distance) P-C4' energy: -5.646 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -91.183084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.183084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.183084 (E_RNA) where: Base-Base interactions energy: -58.117 where: short stacking energy: -19.828 Base-Backbone interact. energy: -0.189 local terms energy: -32.876779 where: bonds (distance) C4'-P energy: -6.681 bonds (distance) P-C4' energy: -7.094 flat angles C4'-P-C4' energy: -6.622 flat angles P-C4'-P energy: -5.423 tors. eta vs tors. theta energy: -7.057 Dist. restrs. and SS energy: -0.000 (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: 87 Temperature: 0.900000 Total energy: -108.200377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.209925 (E_RNA) where: Base-Base interactions energy: -69.174 where: short stacking energy: -27.475 Base-Backbone interact. energy: -1.183 local terms energy: -37.853206 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.070 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -6.730 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -109.376696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376696 (E_RNA) where: Base-Base interactions energy: -71.102 where: short stacking energy: -33.398 Base-Backbone interact. energy: -0.705 local terms energy: -37.569439 where: bonds (distance) C4'-P energy: -5.792 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -8.517 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -7.800 Dist. restrs. and SS energy: 0.000 (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: 87 Temperature: 1.000000 Total energy: -101.416074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.421759 (E_RNA) where: Base-Base interactions energy: -64.501 where: short stacking energy: -23.569 Base-Backbone interact. energy: -0.421 local terms energy: -36.499522 where: bonds (distance) C4'-P energy: -7.526 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -7.734 flat angles P-C4'-P energy: -4.898 tors. eta vs tors. theta energy: -8.130 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: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -105.709296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.709296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.761233 (E_RNA) where: Base-Base interactions energy: -66.522 where: short stacking energy: -26.934 Base-Backbone interact. energy: -1.422 local terms energy: -37.817240 where: bonds (distance) C4'-P energy: -7.836 bonds (distance) P-C4' energy: -8.020 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -8.400 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -97.886495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.886495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.888648 (E_RNA) where: Base-Base interactions energy: -62.021 where: short stacking energy: -24.354 Base-Backbone interact. energy: -1.125 local terms energy: -34.742188 where: bonds (distance) C4'-P energy: -6.727 bonds (distance) P-C4' energy: -5.698 flat angles C4'-P-C4' energy: -8.223 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -97.467955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.467955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.473279 (E_RNA) where: Base-Base interactions energy: -64.303 where: short stacking energy: -21.468 Base-Backbone interact. energy: -0.056 local terms energy: -33.113963 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -8.379 flat angles C4'-P-C4' energy: -7.187 flat angles P-C4'-P energy: -4.975 tors. eta vs tors. theta energy: -4.584 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -100.692234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.692234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.735735 (E_RNA) where: Base-Base interactions energy: -66.078 where: short stacking energy: -31.143 Base-Backbone interact. energy: -0.001 local terms energy: -34.656369 where: bonds (distance) C4'-P energy: -7.629 bonds (distance) P-C4' energy: -9.299 flat angles C4'-P-C4' energy: -5.906 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -96.041461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.041461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.041461 (E_RNA) where: Base-Base interactions energy: -61.710 where: short stacking energy: -25.850 Base-Backbone interact. energy: -1.006 local terms energy: -33.325889 where: bonds (distance) C4'-P energy: -8.681 bonds (distance) P-C4' energy: -7.505 flat angles C4'-P-C4' energy: -7.606 flat angles P-C4'-P energy: -2.312 tors. eta vs tors. theta energy: -7.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -96.158803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.158803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.178389 (E_RNA) where: Base-Base interactions energy: -63.231 where: short stacking energy: -24.568 Base-Backbone interact. energy: -0.020 local terms energy: -32.926724 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -7.090 flat angles C4'-P-C4' energy: -6.940 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -6.162 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: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -89.642675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.642675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.682410 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -20.671 Base-Backbone interact. energy: -0.277 local terms energy: -30.663346 where: bonds (distance) C4'-P energy: -4.339 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -7.649 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -3.522 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: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -107.877799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.877799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.883359 (E_RNA) where: Base-Base interactions energy: -73.454 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.371 local terms energy: -34.058297 where: bonds (distance) C4'-P energy: -7.423 bonds (distance) P-C4' energy: -7.766 flat angles C4'-P-C4' energy: -5.200 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -7.108 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: 88 Temperature: 0.950000 Total energy: -104.500274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.500274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.559910 (E_RNA) where: Base-Base interactions energy: -64.046 where: short stacking energy: -22.906 Base-Backbone interact. energy: -0.001 local terms energy: -40.513743 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.498 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -8.039 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: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -106.258990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.258990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.321034 (E_RNA) where: Base-Base interactions energy: -68.348 where: short stacking energy: -28.335 Base-Backbone interact. energy: -1.110 local terms energy: -36.863502 where: bonds (distance) C4'-P energy: -7.862 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -6.062 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -104.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.323531 (E_RNA) where: Base-Base interactions energy: -63.185 where: short stacking energy: -24.574 Base-Backbone interact. energy: -0.773 local terms energy: -40.364984 where: bonds (distance) C4'-P energy: -7.890 bonds (distance) P-C4' energy: -8.414 flat angles C4'-P-C4' energy: -8.731 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -104.538138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.538138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.614826 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -27.195 Base-Backbone interact. energy: -0.166 local terms energy: -37.699358 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -7.437 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -6.847 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: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -102.349928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.349928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.352998 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.533 local terms energy: -30.492004 where: bonds (distance) C4'-P energy: -6.408 bonds (distance) P-C4' energy: -7.255 flat angles C4'-P-C4' energy: -7.581 flat angles P-C4'-P energy: -1.078 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -101.207337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.207337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.307192 (E_RNA) where: Base-Base interactions energy: -68.458 where: short stacking energy: -26.936 Base-Backbone interact. energy: -1.838 local terms energy: -31.011105 where: bonds (distance) C4'-P energy: -5.166 bonds (distance) P-C4' energy: -9.581 flat angles C4'-P-C4' energy: -5.214 flat angles P-C4'-P energy: -3.910 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -97.353390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.353390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.381550 (E_RNA) where: Base-Base interactions energy: -66.078 where: short stacking energy: -27.547 Base-Backbone interact. energy: -0.062 local terms energy: -31.241556 where: bonds (distance) C4'-P energy: -5.278 bonds (distance) P-C4' energy: -7.269 flat angles C4'-P-C4' energy: -7.171 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: -8.175 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -92.135531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.135531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.178790 (E_RNA) where: Base-Base interactions energy: -61.791 where: short stacking energy: -22.767 Base-Backbone interact. energy: -0.059 local terms energy: -30.329491 where: bonds (distance) C4'-P energy: -5.919 bonds (distance) P-C4' energy: -7.551 flat angles C4'-P-C4' energy: -6.821 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -6.345 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -92.623506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.623506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.630641 (E_RNA) where: Base-Base interactions energy: -60.818 where: short stacking energy: -21.595 Base-Backbone interact. energy: -0.676 local terms energy: -31.136768 where: bonds (distance) C4'-P energy: -7.186 bonds (distance) P-C4' energy: -6.784 flat angles C4'-P-C4' energy: -7.509 flat angles P-C4'-P energy: -5.065 tors. eta vs tors. theta energy: -4.593 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -105.617568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.617568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.622893 (E_RNA) where: Base-Base interactions energy: -71.477 where: short stacking energy: -30.254 Base-Backbone interact. energy: -0.510 local terms energy: -33.636072 where: bonds (distance) C4'-P energy: -8.076 bonds (distance) P-C4' energy: -6.856 flat angles C4'-P-C4' energy: -7.952 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -107.543607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.543607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.543607 (E_RNA) where: Base-Base interactions energy: -71.580 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.997 local terms energy: -34.966328 where: bonds (distance) C4'-P energy: -7.038 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -5.980 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -7.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -105.427376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.427376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.492581 (E_RNA) where: Base-Base interactions energy: -68.126 where: short stacking energy: -29.242 Base-Backbone interact. energy: -0.009 local terms energy: -37.357747 where: bonds (distance) C4'-P energy: -5.796 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -7.406 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -9.106 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: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -106.573391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.573391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.588430 (E_RNA) where: Base-Base interactions energy: -69.198 where: short stacking energy: -28.543 Base-Backbone interact. energy: -1.496 local terms energy: -35.894700 where: bonds (distance) C4'-P energy: -7.028 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -7.131 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -6.111 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: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -100.268558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.268558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.308338 (E_RNA) where: Base-Base interactions energy: -67.292 where: short stacking energy: -28.295 Base-Backbone interact. energy: -0.123 local terms energy: -32.893158 where: bonds (distance) C4'-P energy: -7.170 bonds (distance) P-C4' energy: -6.971 flat angles C4'-P-C4' energy: -7.197 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -9.013 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -97.638457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.638457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.730676 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -28.464 Base-Backbone interact. energy: 0.836 local terms energy: -30.496076 where: bonds (distance) C4'-P energy: -8.457 bonds (distance) P-C4' energy: -5.126 flat angles C4'-P-C4' energy: -6.470 flat angles P-C4'-P energy: -5.182 tors. eta vs tors. theta energy: -5.262 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: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -98.883504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.883504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.913082 (E_RNA) where: Base-Base interactions energy: -63.675 where: short stacking energy: -26.366 Base-Backbone interact. energy: -0.000 local terms energy: -35.238306 where: bonds (distance) C4'-P energy: -7.840 bonds (distance) P-C4' energy: -6.804 flat angles C4'-P-C4' energy: -7.956 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -6.300 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -99.753239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.753239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.785953 (E_RNA) where: Base-Base interactions energy: -62.602 where: short stacking energy: -22.596 Base-Backbone interact. energy: -0.023 local terms energy: -37.160552 where: bonds (distance) C4'-P energy: -6.557 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -6.208 tors. eta vs tors. theta energy: -6.762 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: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -92.301064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.301064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.373972 (E_RNA) where: Base-Base interactions energy: -62.153 where: short stacking energy: -22.106 Base-Backbone interact. energy: -0.637 local terms energy: -29.583798 where: bonds (distance) C4'-P energy: -6.317 bonds (distance) P-C4' energy: -6.033 flat angles C4'-P-C4' energy: -6.201 flat angles P-C4'-P energy: -5.351 tors. eta vs tors. theta energy: -5.682 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: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -98.570204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.570204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.672496 (E_RNA) where: Base-Base interactions energy: -64.998 where: short stacking energy: -26.134 Base-Backbone interact. energy: -0.000 local terms energy: -33.674663 where: bonds (distance) C4'-P energy: -4.819 bonds (distance) P-C4' energy: -9.091 flat angles C4'-P-C4' energy: -8.206 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -7.469 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: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -105.887855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.887855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.900749 (E_RNA) where: Base-Base interactions energy: -74.894 where: short stacking energy: -31.157 Base-Backbone interact. energy: -0.423 local terms energy: -30.583801 where: bonds (distance) C4'-P energy: -7.232 bonds (distance) P-C4' energy: -5.477 flat angles C4'-P-C4' energy: -7.461 flat angles P-C4'-P energy: -3.183 tors. eta vs tors. theta energy: -7.230 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: 90 Temperature: 0.950000 Total energy: -107.306301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.306301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.314747 (E_RNA) where: Base-Base interactions energy: -69.241 where: short stacking energy: -29.197 Base-Backbone interact. energy: -1.207 local terms energy: -36.866741 where: bonds (distance) C4'-P energy: -7.091 bonds (distance) P-C4' energy: -8.600 flat angles C4'-P-C4' energy: -7.452 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -7.031 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: 90 Temperature: 1.000000 Total energy: -104.801531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.801531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.801531 (E_RNA) where: Base-Base interactions energy: -70.826 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.455 local terms energy: -33.520390 where: bonds (distance) C4'-P energy: -5.376 bonds (distance) P-C4' energy: -6.613 flat angles C4'-P-C4' energy: -7.366 flat angles P-C4'-P energy: -5.798 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -104.916542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.945152 (E_RNA) where: Base-Base interactions energy: -67.679 where: short stacking energy: -24.567 Base-Backbone interact. energy: -0.746 local terms energy: -36.519845 where: bonds (distance) C4'-P energy: -7.845 bonds (distance) P-C4' energy: -7.072 flat angles C4'-P-C4' energy: -7.439 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -7.619 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -105.711829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.711829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711829 (E_RNA) where: Base-Base interactions energy: -69.093 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.604 local terms energy: -36.014648 where: bonds (distance) C4'-P energy: -6.471 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -7.063 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -6.274 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: 6, replica: 7 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -94.456406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.456406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.456406 (E_RNA) where: Base-Base interactions energy: -62.337 where: short stacking energy: -23.341 Base-Backbone interact. energy: -0.470 local terms energy: -31.649725 where: bonds (distance) C4'-P energy: -5.555 bonds (distance) P-C4' energy: -9.324 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -3.142 tors. eta vs tors. theta energy: -5.278 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: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -98.309321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.370339 (E_RNA) where: Base-Base interactions energy: -66.314 where: short stacking energy: -28.466 Base-Backbone interact. energy: -0.263 local terms energy: -31.792445 where: bonds (distance) C4'-P energy: -4.942 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -4.417 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -8.666 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -91.567868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.567868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.567868 (E_RNA) where: Base-Base interactions energy: -64.805 where: short stacking energy: -24.654 Base-Backbone interact. energy: -0.102 local terms energy: -26.660368 where: bonds (distance) C4'-P energy: -4.748 bonds (distance) P-C4' energy: -3.784 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (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: 90 Temperature: 1.300000 Total energy: -97.998453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.998453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.062400 (E_RNA) where: Base-Base interactions energy: -63.801 where: short stacking energy: -24.406 Base-Backbone interact. energy: -0.068 local terms energy: -34.193620 where: bonds (distance) C4'-P energy: -5.029 bonds (distance) P-C4' energy: -7.501 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -5.470 tors. eta vs tors. theta energy: -8.506 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -94.425951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.425951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.622572 (E_RNA) where: Base-Base interactions energy: -58.392 where: short stacking energy: -21.823 Base-Backbone interact. energy: -1.436 local terms energy: -34.794281 where: bonds (distance) C4'-P energy: -6.292 bonds (distance) P-C4' energy: -7.854 flat angles C4'-P-C4' energy: -7.453 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -110.443605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.443605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.443605 (E_RNA) where: Base-Base interactions energy: -70.979 where: short stacking energy: -26.674 Base-Backbone interact. energy: -2.459 local terms energy: -37.005931 where: bonds (distance) C4'-P energy: -5.838 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -5.396 tors. eta vs tors. theta energy: -7.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -106.174647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.174647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.315111 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -28.775 Base-Backbone interact. energy: -0.140 local terms energy: -35.203754 where: bonds (distance) C4'-P energy: -7.622 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -3.770 tors. eta vs tors. theta energy: -9.153 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: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -106.789163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.789163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.805767 (E_RNA) where: Base-Base interactions energy: -69.706 where: short stacking energy: -25.209 Base-Backbone interact. energy: -0.011 local terms energy: -37.088559 where: bonds (distance) C4'-P energy: -8.032 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -4.917 tors. eta vs tors. theta energy: -7.883 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: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -105.520131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.520131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.520131 (E_RNA) where: Base-Base interactions energy: -68.255 where: short stacking energy: -24.402 Base-Backbone interact. energy: -0.007 local terms energy: -37.257512 where: bonds (distance) C4'-P energy: -8.441 bonds (distance) P-C4' energy: -8.879 flat angles C4'-P-C4' energy: -7.097 flat angles P-C4'-P energy: -5.703 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -100.774356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.774356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.774356 (E_RNA) where: Base-Base interactions energy: -67.687 where: short stacking energy: -28.206 Base-Backbone interact. energy: -0.293 local terms energy: -32.794946 where: bonds (distance) C4'-P energy: -7.472 bonds (distance) P-C4' energy: -7.395 flat angles C4'-P-C4' energy: -6.323 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: -0.000 (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: 91 Temperature: 1.150000 Total energy: -104.106172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.106172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.290725 (E_RNA) where: Base-Base interactions energy: -71.121 where: short stacking energy: -26.990 Base-Backbone interact. energy: 0.692 local terms energy: -33.862007 where: bonds (distance) C4'-P energy: -6.835 bonds (distance) P-C4' energy: -7.066 flat angles C4'-P-C4' energy: -7.692 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -8.568 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -93.466465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.466465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.574111 (E_RNA) where: Base-Base interactions energy: -61.369 where: short stacking energy: -23.384 Base-Backbone interact. energy: -0.058 local terms energy: -32.147243 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -8.014 flat angles C4'-P-C4' energy: -7.412 flat angles P-C4'-P energy: -4.581 tors. eta vs tors. theta energy: -4.987 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: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -88.087926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.087926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.087926 (E_RNA) where: Base-Base interactions energy: -60.699 where: short stacking energy: -23.077 Base-Backbone interact. energy: -0.374 local terms energy: -27.014366 where: bonds (distance) C4'-P energy: -6.016 bonds (distance) P-C4' energy: -7.889 flat angles C4'-P-C4' energy: -6.745 flat angles P-C4'-P energy: -3.928 tors. eta vs tors. theta energy: -2.438 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -94.651984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.651984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.676435 (E_RNA) where: Base-Base interactions energy: -61.100 where: short stacking energy: -25.453 Base-Backbone interact. energy: -1.969 local terms energy: -31.607662 where: bonds (distance) C4'-P energy: -6.416 bonds (distance) P-C4' energy: -6.523 flat angles C4'-P-C4' energy: -5.698 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -6.878 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: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -87.436151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.436151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.816017 (E_RNA) where: Base-Base interactions energy: -59.877 where: short stacking energy: -28.398 Base-Backbone interact. energy: -0.119 local terms energy: -27.820305 where: bonds (distance) C4'-P energy: -2.377 bonds (distance) P-C4' energy: -6.005 flat angles C4'-P-C4' energy: -5.566 flat angles P-C4'-P energy: -5.051 tors. eta vs tors. theta energy: -8.822 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -108.510755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.510755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.517722 (E_RNA) where: Base-Base interactions energy: -71.634 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.015 local terms energy: -36.868611 where: bonds (distance) C4'-P energy: -6.132 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -9.385 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -107.731277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.731277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.752001 (E_RNA) where: Base-Base interactions energy: -70.608 where: short stacking energy: -29.296 Base-Backbone interact. energy: -0.517 local terms energy: -36.626588 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.569 flat angles C4'-P-C4' energy: -7.240 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -5.976 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: 92 Temperature: 1.000000 Total energy: -101.806338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.843179 (E_RNA) where: Base-Base interactions energy: -70.220 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.073 local terms energy: -31.550022 where: bonds (distance) C4'-P energy: -8.094 bonds (distance) P-C4' energy: -7.938 flat angles C4'-P-C4' energy: -5.919 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -7.027 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -105.526403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569779 (E_RNA) where: Base-Base interactions energy: -71.513 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.626 local terms energy: -33.431328 where: bonds (distance) C4'-P energy: -3.750 bonds (distance) P-C4' energy: -8.376 flat angles C4'-P-C4' energy: -7.391 flat angles P-C4'-P energy: -5.511 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -102.091462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.091462 (E_RNA) where: Base-Base interactions energy: -71.590 where: short stacking energy: -31.436 Base-Backbone interact. energy: -1.504 local terms energy: -28.997702 where: bonds (distance) C4'-P energy: -3.750 bonds (distance) P-C4' energy: -8.211 flat angles C4'-P-C4' energy: -4.832 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -6.340 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -96.182210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.182210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.182210 (E_RNA) where: Base-Base interactions energy: -67.578 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.833 local terms energy: -27.771713 where: bonds (distance) C4'-P energy: -6.461 bonds (distance) P-C4' energy: -6.844 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -5.155 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -92.888312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.888312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.019077 (E_RNA) where: Base-Base interactions energy: -65.134 where: short stacking energy: -26.999 Base-Backbone interact. energy: -0.001 local terms energy: -27.883255 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -8.873 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -2.477 tors. eta vs tors. theta energy: -3.750 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -99.614516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.614516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.614516 (E_RNA) where: Base-Base interactions energy: -67.820 where: short stacking energy: -26.822 Base-Backbone interact. energy: -0.876 local terms energy: -30.918640 where: bonds (distance) C4'-P energy: -6.276 bonds (distance) P-C4' energy: -8.146 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -3.923 tors. eta vs tors. theta energy: -6.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -91.548044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.548044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.580062 (E_RNA) where: Base-Base interactions energy: -60.523 where: short stacking energy: -21.052 Base-Backbone interact. energy: -0.449 local terms energy: -30.608995 where: bonds (distance) C4'-P energy: -7.436 bonds (distance) P-C4' energy: -6.347 flat angles C4'-P-C4' energy: -5.538 flat angles P-C4'-P energy: -5.687 tors. eta vs tors. theta energy: -5.601 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -93.943516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.943516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.965072 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -27.306 Base-Backbone interact. energy: -0.059 local terms energy: -30.199564 where: bonds (distance) C4'-P energy: -5.510 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -3.625 tors. eta vs tors. theta energy: -6.464 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -108.439691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.439691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.464421 (E_RNA) where: Base-Base interactions energy: -72.075 where: short stacking energy: -29.451 Base-Backbone interact. energy: -0.019 local terms energy: -36.369960 where: bonds (distance) C4'-P energy: -6.483 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -9.319 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: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -110.212985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.212985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.212985 (E_RNA) where: Base-Base interactions energy: -72.079 where: short stacking energy: -29.031 Base-Backbone interact. energy: -0.734 local terms energy: -37.399338 where: bonds (distance) C4'-P energy: -6.991 bonds (distance) P-C4' energy: -8.168 flat angles C4'-P-C4' energy: -7.078 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -8.193 Dist. restrs. and SS energy: -0.000 (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: 93 Temperature: 1.000000 Total energy: -104.991411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.991411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.991411 (E_RNA) where: Base-Base interactions energy: -73.705 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.000 local terms energy: -31.286388 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -7.784 flat angles C4'-P-C4' energy: -8.638 flat angles P-C4'-P energy: -3.227 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -102.607392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.607392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.607392 (E_RNA) where: Base-Base interactions energy: -66.900 where: short stacking energy: -27.002 Base-Backbone interact. energy: -0.007 local terms energy: -35.700538 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -7.812 flat angles C4'-P-C4' energy: -7.568 flat angles P-C4'-P energy: -4.501 tors. eta vs tors. theta energy: -7.370 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -100.020973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.020973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.068909 (E_RNA) where: Base-Base interactions energy: -64.269 where: short stacking energy: -23.276 Base-Backbone interact. energy: -1.549 local terms energy: -34.250028 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -4.919 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -8.179 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: 93 Temperature: 1.150000 Total energy: -98.413018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.413018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.427997 (E_RNA) where: Base-Base interactions energy: -69.522 where: short stacking energy: -27.910 Base-Backbone interact. energy: -0.226 local terms energy: -28.680177 where: bonds (distance) C4'-P energy: -5.634 bonds (distance) P-C4' energy: -7.970 flat angles C4'-P-C4' energy: -6.536 flat angles P-C4'-P energy: -1.198 tors. eta vs tors. theta energy: -7.342 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -96.084942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.084942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.084942 (E_RNA) where: Base-Base interactions energy: -65.271 where: short stacking energy: -28.432 Base-Backbone interact. energy: -0.005 local terms energy: -30.809629 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.563 flat angles C4'-P-C4' energy: -6.148 flat angles P-C4'-P energy: -2.670 tors. eta vs tors. theta energy: -4.926 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -89.978936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.978936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.979500 (E_RNA) where: Base-Base interactions energy: -60.075 where: short stacking energy: -22.232 Base-Backbone interact. energy: -0.122 local terms energy: -29.782787 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -2.240 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -59.776843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -59.776843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -61.048822 (E_RNA) where: Base-Base interactions energy: -28.552 where: short stacking energy: -15.860 Base-Backbone interact. energy: -0.110 local terms energy: -32.387423 where: bonds (distance) C4'-P energy: -8.031 bonds (distance) P-C4' energy: -8.271 flat angles C4'-P-C4' energy: -7.777 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 1.272 (S_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: 93 Temperature: 1.350000 Total energy: -88.426069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.426069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.439235 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -24.856 Base-Backbone interact. energy: -0.001 local terms energy: -27.494108 where: bonds (distance) C4'-P energy: -2.718 bonds (distance) P-C4' energy: -5.097 flat angles C4'-P-C4' energy: -8.233 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -7.525 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -109.749126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.749126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.764699 (E_RNA) where: Base-Base interactions energy: -69.974 where: short stacking energy: -30.032 Base-Backbone interact. energy: -0.889 local terms energy: -38.901563 where: bonds (distance) C4'-P energy: -8.200 bonds (distance) P-C4' energy: -8.640 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -7.337 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -108.699611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.699611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.708139 (E_RNA) where: Base-Base interactions energy: -72.533 where: short stacking energy: -27.638 Base-Backbone interact. energy: -0.001 local terms energy: -36.174983 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -8.552 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -7.691 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: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -105.241040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.241040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.241040 (E_RNA) where: Base-Base interactions energy: -70.664 where: short stacking energy: -27.146 Base-Backbone interact. energy: -0.452 local terms energy: -34.124907 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -7.062 flat angles C4'-P-C4' energy: -6.553 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -7.560 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -104.282805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.282805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.282805 (E_RNA) where: Base-Base interactions energy: -69.518 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.168 local terms energy: -34.596371 where: bonds (distance) C4'-P energy: -5.448 bonds (distance) P-C4' energy: -8.104 flat angles C4'-P-C4' energy: -8.550 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -8.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -101.878797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.878797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.080892 (E_RNA) where: Base-Base interactions energy: -68.568 where: short stacking energy: -29.608 Base-Backbone interact. energy: -0.548 local terms energy: -32.964483 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -7.981 flat angles C4'-P-C4' energy: -4.432 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -93.097566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.097566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.140123 (E_RNA) where: Base-Base interactions energy: -62.512 where: short stacking energy: -28.739 Base-Backbone interact. energy: -0.018 local terms energy: -30.610563 where: bonds (distance) C4'-P energy: -7.588 bonds (distance) P-C4' energy: -7.466 flat angles C4'-P-C4' energy: -6.926 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -95.584438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.584438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.584438 (E_RNA) where: Base-Base interactions energy: -71.454 where: short stacking energy: -31.129 Base-Backbone interact. energy: -1.217 local terms energy: -22.913492 where: bonds (distance) C4'-P energy: -1.783 bonds (distance) P-C4' energy: -4.830 flat angles C4'-P-C4' energy: -3.951 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -7.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -102.594324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.594324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.608523 (E_RNA) where: Base-Base interactions energy: -66.772 where: short stacking energy: -29.462 Base-Backbone interact. energy: -0.001 local terms energy: -35.834797 where: bonds (distance) C4'-P energy: -7.108 bonds (distance) P-C4' energy: -7.768 flat angles C4'-P-C4' energy: -8.147 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -6.153 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: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -91.573729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.573729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.573729 (E_RNA) where: Base-Base interactions energy: -66.371 where: short stacking energy: -28.805 Base-Backbone interact. energy: 1.428 local terms energy: -26.631168 where: bonds (distance) C4'-P energy: -3.121 bonds (distance) P-C4' energy: -8.290 flat angles C4'-P-C4' energy: -5.359 flat angles P-C4'-P energy: -2.242 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -55.135903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -55.135903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -56.487617 (E_RNA) where: Base-Base interactions energy: -32.900 where: short stacking energy: -15.989 Base-Backbone interact. energy: -0.001 local terms energy: -23.586760 where: bonds (distance) C4'-P energy: -1.483 bonds (distance) P-C4' energy: -7.775 flat angles C4'-P-C4' energy: -5.370 flat angles P-C4'-P energy: -3.158 tors. eta vs tors. theta energy: -5.802 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -109.014791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.014791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039387 (E_RNA) where: Base-Base interactions energy: -72.823 where: short stacking energy: -31.250 Base-Backbone interact. energy: -0.004 local terms energy: -36.212578 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -8.411 flat angles C4'-P-C4' energy: -7.712 flat angles P-C4'-P energy: -2.905 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -108.068516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.068516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.068516 (E_RNA) where: Base-Base interactions energy: -73.271 where: short stacking energy: -31.062 Base-Backbone interact. energy: -0.001 local terms energy: -34.796070 where: bonds (distance) C4'-P energy: -6.028 bonds (distance) P-C4' energy: -8.013 flat angles C4'-P-C4' energy: -7.732 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -105.205433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.205433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.219457 (E_RNA) where: Base-Base interactions energy: -77.088 where: short stacking energy: -35.099 Base-Backbone interact. energy: -0.470 local terms energy: -27.661248 where: bonds (distance) C4'-P energy: -6.897 bonds (distance) P-C4' energy: -7.128 flat angles C4'-P-C4' energy: -4.971 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: -5.371 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -101.703588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.703588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.703588 (E_RNA) where: Base-Base interactions energy: -66.023 where: short stacking energy: -27.534 Base-Backbone interact. energy: -0.027 local terms energy: -35.654095 where: bonds (distance) C4'-P energy: -7.782 bonds (distance) P-C4' energy: -8.315 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -4.137 tors. eta vs tors. theta energy: -7.489 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -101.717198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.717198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.717198 (E_RNA) where: Base-Base interactions energy: -65.803 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.289 local terms energy: -35.625359 where: bonds (distance) C4'-P energy: -2.470 bonds (distance) P-C4' energy: -9.811 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -6.066 tors. eta vs tors. theta energy: -8.488 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: 95 Temperature: 1.150000 Total energy: -100.234865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234865 (E_RNA) where: Base-Base interactions energy: -68.027 where: short stacking energy: -28.300 Base-Backbone interact. energy: -0.779 local terms energy: -31.429082 where: bonds (distance) C4'-P energy: -5.237 bonds (distance) P-C4' energy: -7.270 flat angles C4'-P-C4' energy: -6.078 flat angles P-C4'-P energy: -6.180 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -95.012231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.012231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.087371 (E_RNA) where: Base-Base interactions energy: -65.556 where: short stacking energy: -25.985 Base-Backbone interact. energy: -0.890 local terms energy: -28.641845 where: bonds (distance) C4'-P energy: -5.121 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -7.881 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -5.374 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: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -89.838429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.838429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.844097 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -19.797 Base-Backbone interact. energy: -0.948 local terms energy: -33.385696 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -5.701 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -5.496 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -98.068009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.068009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.102165 (E_RNA) where: Base-Base interactions energy: -62.396 where: short stacking energy: -22.168 Base-Backbone interact. energy: -0.907 local terms energy: -34.799569 where: bonds (distance) C4'-P energy: -8.201 bonds (distance) P-C4' energy: -7.001 flat angles C4'-P-C4' energy: -7.553 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -86.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.549144 (E_RNA) where: Base-Base interactions energy: -57.009 where: short stacking energy: -25.114 Base-Backbone interact. energy: -0.331 local terms energy: -29.209343 where: bonds (distance) C4'-P energy: -6.044 bonds (distance) P-C4' energy: -8.171 flat angles C4'-P-C4' energy: -8.616 flat angles P-C4'-P energy: -1.858 tors. eta vs tors. theta energy: -4.520 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -109.623383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.623383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.623383 (E_RNA) where: Base-Base interactions energy: -72.878 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.000 local terms energy: -36.745141 where: bonds (distance) C4'-P energy: -8.271 bonds (distance) P-C4' energy: -7.978 flat angles C4'-P-C4' energy: -7.502 flat angles P-C4'-P energy: -5.463 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -106.875778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.875778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.931397 (E_RNA) where: Base-Base interactions energy: -70.836 where: short stacking energy: -28.886 Base-Backbone interact. energy: 1.032 local terms energy: -37.128093 where: bonds (distance) C4'-P energy: -7.162 bonds (distance) P-C4' energy: -6.836 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -106.773582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.773582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.855241 (E_RNA) where: Base-Base interactions energy: -73.567 where: short stacking energy: -30.481 Base-Backbone interact. energy: -0.218 local terms energy: -33.070033 where: bonds (distance) C4'-P energy: -7.903 bonds (distance) P-C4' energy: -7.489 flat angles C4'-P-C4' energy: -7.837 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -101.142188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.142188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.145724 (E_RNA) where: Base-Base interactions energy: -67.354 where: short stacking energy: -27.973 Base-Backbone interact. energy: -0.607 local terms energy: -33.184147 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -5.957 flat angles C4'-P-C4' energy: -8.471 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -6.374 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: 96 Temperature: 1.100000 Total energy: -102.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.828827 (E_RNA) where: Base-Base interactions energy: -68.981 where: short stacking energy: -25.243 Base-Backbone interact. energy: -0.728 local terms energy: -33.119522 where: bonds (distance) C4'-P energy: -6.309 bonds (distance) P-C4' energy: -9.553 flat angles C4'-P-C4' energy: -6.676 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -7.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -103.231576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.231576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.231576 (E_RNA) where: Base-Base interactions energy: -68.286 where: short stacking energy: -26.167 Base-Backbone interact. energy: -1.972 local terms energy: -32.973365 where: bonds (distance) C4'-P energy: -7.385 bonds (distance) P-C4' energy: -7.526 flat angles C4'-P-C4' energy: -2.955 flat angles P-C4'-P energy: -6.481 tors. eta vs tors. theta energy: -8.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -97.021648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.021648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.295147 (E_RNA) where: Base-Base interactions energy: -69.916 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.495 local terms energy: -26.884427 where: bonds (distance) C4'-P energy: -5.460 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -3.355 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -6.636 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -94.878420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.878420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.878420 (E_RNA) where: Base-Base interactions energy: -60.480 where: short stacking energy: -19.870 Base-Backbone interact. energy: -1.314 local terms energy: -33.084527 where: bonds (distance) C4'-P energy: -6.921 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -5.570 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -7.181 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -96.602267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.602267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.695829 (E_RNA) where: Base-Base interactions energy: -61.825 where: short stacking energy: -23.766 Base-Backbone interact. energy: -1.317 local terms energy: -33.554017 where: bonds (distance) C4'-P energy: -8.395 bonds (distance) P-C4' energy: -6.001 flat angles C4'-P-C4' energy: -6.714 flat angles P-C4'-P energy: -4.919 tors. eta vs tors. theta energy: -7.524 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -90.555594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.555594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.699130 (E_RNA) where: Base-Base interactions energy: -62.647 where: short stacking energy: -23.782 Base-Backbone interact. energy: 0.184 local terms energy: -28.236054 where: bonds (distance) C4'-P energy: -8.921 bonds (distance) P-C4' energy: -4.871 flat angles C4'-P-C4' energy: -5.899 flat angles P-C4'-P energy: -4.217 tors. eta vs tors. theta energy: -4.328 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -109.789039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.928964 (E_RNA) where: Base-Base interactions energy: -70.458 where: short stacking energy: -27.443 Base-Backbone interact. energy: -0.727 local terms energy: -38.744055 where: bonds (distance) C4'-P energy: -6.636 bonds (distance) P-C4' energy: -9.320 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -5.534 tors. eta vs tors. theta energy: -9.005 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -110.615950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.615950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.615950 (E_RNA) where: Base-Base interactions energy: -71.493 where: short stacking energy: -31.115 Base-Backbone interact. energy: -1.372 local terms energy: -37.750392 where: bonds (distance) C4'-P energy: -7.356 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -6.476 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -106.347371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.347371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.366615 (E_RNA) where: Base-Base interactions energy: -72.186 where: short stacking energy: -29.723 Base-Backbone interact. energy: -1.060 local terms energy: -33.120228 where: bonds (distance) C4'-P energy: -5.440 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -6.994 flat angles P-C4'-P energy: -3.544 tors. eta vs tors. theta energy: -8.338 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: 97 Temperature: 1.050000 Total energy: -101.362246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.362246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.530147 (E_RNA) where: Base-Base interactions energy: -70.365 where: short stacking energy: -30.050 Base-Backbone interact. energy: -0.016 local terms energy: -31.148728 where: bonds (distance) C4'-P energy: -8.503 bonds (distance) P-C4' energy: -8.348 flat angles C4'-P-C4' energy: -5.415 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: -5.829 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -103.277953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.277953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.277953 (E_RNA) where: Base-Base interactions energy: -67.824 where: short stacking energy: -28.515 Base-Backbone interact. energy: -1.589 local terms energy: -33.864849 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -8.386 flat angles C4'-P-C4' energy: -7.992 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -104.434500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.434500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.491513 (E_RNA) where: Base-Base interactions energy: -67.800 where: short stacking energy: -28.797 Base-Backbone interact. energy: -1.659 local terms energy: -35.032254 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -8.017 flat angles C4'-P-C4' energy: -7.322 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -4.106 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: 97 Temperature: 1.200000 Total energy: -96.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.797073 (E_RNA) where: Base-Base interactions energy: -61.031 where: short stacking energy: -27.898 Base-Backbone interact. energy: -0.372 local terms energy: -35.394195 where: bonds (distance) C4'-P energy: -7.455 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.326 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -10.263 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: 97 Temperature: 1.250000 Total energy: -95.654084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.654084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.174944 (E_RNA) where: Base-Base interactions energy: -62.383 where: short stacking energy: -24.267 Base-Backbone interact. energy: -0.085 local terms energy: -33.707738 where: bonds (distance) C4'-P energy: -7.936 bonds (distance) P-C4' energy: -9.345 flat angles C4'-P-C4' energy: -5.746 flat angles P-C4'-P energy: -7.107 tors. eta vs tors. theta energy: -3.574 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -93.188824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.188824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.226595 (E_RNA) where: Base-Base interactions energy: -60.002 where: short stacking energy: -21.928 Base-Backbone interact. energy: -1.341 local terms energy: -31.883130 where: bonds (distance) C4'-P energy: -5.890 bonds (distance) P-C4' energy: -8.538 flat angles C4'-P-C4' energy: -6.886 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -5.818 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -87.673340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.673340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.701290 (E_RNA) where: Base-Base interactions energy: -63.188 where: short stacking energy: -25.514 Base-Backbone interact. energy: -0.181 local terms energy: -24.332744 where: bonds (distance) C4'-P energy: -0.446 bonds (distance) P-C4' energy: -7.576 flat angles C4'-P-C4' energy: -7.162 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -4.111 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -108.683485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.683485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.683485 (E_RNA) where: Base-Base interactions energy: -71.571 where: short stacking energy: -30.349 Base-Backbone interact. energy: -1.640 local terms energy: -35.472285 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -8.224 flat angles C4'-P-C4' energy: -4.710 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -8.229 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 0.950000 Total energy: -106.998767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.998767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.040114 (E_RNA) where: Base-Base interactions energy: -72.850 where: short stacking energy: -31.537 Base-Backbone interact. energy: -0.001 local terms energy: -34.188893 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -7.950 flat angles C4'-P-C4' energy: -7.861 flat angles P-C4'-P energy: -3.854 tors. eta vs tors. theta energy: -7.503 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -108.017834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.110425 (E_RNA) where: Base-Base interactions energy: -70.878 where: short stacking energy: -29.660 Base-Backbone interact. energy: -0.242 local terms energy: -36.990238 where: bonds (distance) C4'-P energy: -7.364 bonds (distance) P-C4' energy: -8.404 flat angles C4'-P-C4' energy: -8.068 flat angles P-C4'-P energy: -4.325 tors. eta vs tors. theta energy: -8.829 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: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -101.237097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.262563 (E_RNA) where: Base-Base interactions energy: -64.011 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.525 local terms energy: -36.726632 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -8.112 flat angles C4'-P-C4' energy: -8.894 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -5.863 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -107.018718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.018718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.087521 (E_RNA) where: Base-Base interactions energy: -70.802 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.000 local terms energy: -36.285070 where: bonds (distance) C4'-P energy: -8.627 bonds (distance) P-C4' energy: -7.097 flat angles C4'-P-C4' energy: -7.747 flat angles P-C4'-P energy: -5.354 tors. eta vs tors. theta energy: -7.460 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -101.955755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.955755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.955755 (E_RNA) where: Base-Base interactions energy: -69.936 where: short stacking energy: -29.996 Base-Backbone interact. energy: -0.000 local terms energy: -32.019308 where: bonds (distance) C4'-P energy: -8.404 bonds (distance) P-C4' energy: -6.067 flat angles C4'-P-C4' energy: -5.405 flat angles P-C4'-P energy: -4.827 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -95.913155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.913155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.104310 (E_RNA) where: Base-Base interactions energy: -62.744 where: short stacking energy: -25.281 Base-Backbone interact. energy: -1.568 local terms energy: -31.791497 where: bonds (distance) C4'-P energy: -1.036 bonds (distance) P-C4' energy: -7.554 flat angles C4'-P-C4' energy: -8.412 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -8.545 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -97.693135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.693135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.736754 (E_RNA) where: Base-Base interactions energy: -63.827 where: short stacking energy: -22.803 Base-Backbone interact. energy: -0.887 local terms energy: -33.023008 where: bonds (distance) C4'-P energy: -7.978 bonds (distance) P-C4' energy: -7.988 flat angles C4'-P-C4' energy: -8.026 flat angles P-C4'-P energy: -4.246 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -95.671394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.671394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.671394 (E_RNA) where: Base-Base interactions energy: -59.918 where: short stacking energy: -23.512 Base-Backbone interact. energy: -0.428 local terms energy: -35.324645 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -7.503 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: -0.000 (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: 98 Temperature: 1.350000 Total energy: -90.189386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.189386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.436219 (E_RNA) where: Base-Base interactions energy: -58.265 where: short stacking energy: -21.257 Base-Backbone interact. energy: -0.263 local terms energy: -31.908605 where: bonds (distance) C4'-P energy: -2.591 bonds (distance) P-C4' energy: -8.196 flat angles C4'-P-C4' energy: -6.678 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.247 (S_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: 99 Temperature: 0.900000 Total energy: -102.878131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.878131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.921413 (E_RNA) where: Base-Base interactions energy: -69.151 where: short stacking energy: -27.188 Base-Backbone interact. energy: -0.000 local terms energy: -33.769992 where: bonds (distance) C4'-P energy: -7.021 bonds (distance) P-C4' energy: -8.805 flat angles C4'-P-C4' energy: -8.241 flat angles P-C4'-P energy: -4.138 tors. eta vs tors. theta energy: -5.565 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: 99 Temperature: 0.950000 Total energy: -106.820845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.820845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.821023 (E_RNA) where: Base-Base interactions energy: -69.654 where: short stacking energy: -28.575 Base-Backbone interact. energy: -0.837 local terms energy: -36.330467 where: bonds (distance) C4'-P energy: -7.542 bonds (distance) P-C4' energy: -8.175 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -4.368 tors. eta vs tors. theta energy: -6.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -106.905624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.905624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.905624 (E_RNA) where: Base-Base interactions energy: -73.330 where: short stacking energy: -31.024 Base-Backbone interact. energy: -0.284 local terms energy: -33.291630 where: bonds (distance) C4'-P energy: -6.893 bonds (distance) P-C4' energy: -8.115 flat angles C4'-P-C4' energy: -7.886 flat angles P-C4'-P energy: -3.552 tors. eta vs tors. theta energy: -6.845 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -107.180719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.180719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.180719 (E_RNA) where: Base-Base interactions energy: -69.833 where: short stacking energy: -28.211 Base-Backbone interact. energy: -1.057 local terms energy: -36.291071 where: bonds (distance) C4'-P energy: -6.797 bonds (distance) P-C4' energy: -9.317 flat angles C4'-P-C4' energy: -7.912 flat angles P-C4'-P energy: -6.262 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: 5, replica: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -100.624697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.624697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.634936 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -30.010 Base-Backbone interact. energy: -0.000 local terms energy: -33.812636 where: bonds (distance) C4'-P energy: -7.870 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -5.301 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -6.116 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -97.317300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.317300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.317300 (E_RNA) where: Base-Base interactions energy: -70.997 where: short stacking energy: -30.566 Base-Backbone interact. energy: -0.058 local terms energy: -26.262270 where: bonds (distance) C4'-P energy: -1.771 bonds (distance) P-C4' energy: -5.218 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -4.923 tors. eta vs tors. theta energy: -7.184 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -93.197566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.197566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.197566 (E_RNA) where: Base-Base interactions energy: -65.559 where: short stacking energy: -25.823 Base-Backbone interact. energy: -0.075 local terms energy: -27.563603 where: bonds (distance) C4'-P energy: -6.413 bonds (distance) P-C4' energy: -6.812 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -98.869653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.869653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.904611 (E_RNA) where: Base-Base interactions energy: -67.690 where: short stacking energy: -26.101 Base-Backbone interact. energy: -0.000 local terms energy: -31.214103 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -6.385 flat angles C4'-P-C4' energy: -5.555 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -90.323593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.323593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.368049 (E_RNA) where: Base-Base interactions energy: -59.321 where: short stacking energy: -20.615 Base-Backbone interact. energy: -1.260 local terms energy: -29.787551 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -6.625 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -4.537 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -88.077966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.077966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.226921 (E_RNA) where: Base-Base interactions energy: -60.953 where: short stacking energy: -24.236 Base-Backbone interact. energy: -0.000 local terms energy: -27.273678 where: bonds (distance) C4'-P energy: -5.871 bonds (distance) P-C4' energy: -4.160 flat angles C4'-P-C4' energy: -7.002 flat angles P-C4'-P energy: -2.414 tors. eta vs tors. theta energy: -7.827 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -105.771260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.771260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.777195 (E_RNA) where: Base-Base interactions energy: -71.503 where: short stacking energy: -29.780 Base-Backbone interact. energy: -1.036 local terms energy: -33.238692 where: bonds (distance) C4'-P energy: -7.738 bonds (distance) P-C4' energy: -7.791 flat angles C4'-P-C4' energy: -3.568 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -7.652 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: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -106.151822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.151822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.160763 (E_RNA) where: Base-Base interactions energy: -69.094 where: short stacking energy: -26.366 Base-Backbone interact. energy: 0.580 local terms energy: -37.647226 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -8.605 flat angles C4'-P-C4' energy: -6.685 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -7.749 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: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -104.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.005247 (E_RNA) where: Base-Base interactions energy: -67.550 where: short stacking energy: -27.865 Base-Backbone interact. energy: -1.750 local terms energy: -35.704617 where: bonds (distance) C4'-P energy: -6.975 bonds (distance) P-C4' energy: -8.901 flat angles C4'-P-C4' energy: -7.196 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -7.596 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -101.976410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.976410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.976410 (E_RNA) where: Base-Base interactions energy: -67.613 where: short stacking energy: -28.349 Base-Backbone interact. energy: -0.740 local terms energy: -33.623013 where: bonds (distance) C4'-P energy: -6.354 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -4.750 flat angles P-C4'-P energy: -5.009 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: -0.000 (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: 100 Temperature: 1.100000 Total energy: -101.297634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.297634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.297634 (E_RNA) where: Base-Base interactions energy: -66.888 where: short stacking energy: -25.861 Base-Backbone interact. energy: -0.016 local terms energy: -34.393517 where: bonds (distance) C4'-P energy: -6.984 bonds (distance) P-C4' energy: -7.005 flat angles C4'-P-C4' energy: -6.738 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -95.075934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.075934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.075934 (E_RNA) where: Base-Base interactions energy: -62.622 where: short stacking energy: -23.286 Base-Backbone interact. energy: -0.203 local terms energy: -32.251614 where: bonds (distance) C4'-P energy: -8.387 bonds (distance) P-C4' energy: -8.622 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -1.306 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -100.887965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.887965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915625 (E_RNA) where: Base-Base interactions energy: -62.968 where: short stacking energy: -26.493 Base-Backbone interact. energy: -0.799 local terms energy: -37.148387 where: bonds (distance) C4'-P energy: -8.051 bonds (distance) P-C4' energy: -8.658 flat angles C4'-P-C4' energy: -7.001 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -7.285 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -97.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.686972 (E_RNA) where: Base-Base interactions energy: -63.183 where: short stacking energy: -26.710 Base-Backbone interact. energy: -0.610 local terms energy: -33.893609 where: bonds (distance) C4'-P energy: -7.286 bonds (distance) P-C4' energy: -7.088 flat angles C4'-P-C4' energy: -6.444 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -7.094 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: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -90.282820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.282820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.309677 (E_RNA) where: Base-Base interactions energy: -65.641 where: short stacking energy: -26.958 Base-Backbone interact. energy: 0.641 local terms energy: -25.310001 where: bonds (distance) C4'-P energy: -7.854 bonds (distance) P-C4' energy: -5.070 flat angles C4'-P-C4' energy: -0.706 flat angles P-C4'-P energy: -5.654 tors. eta vs tors. theta energy: -6.027 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -87.913617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.913617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.024995 (E_RNA) where: Base-Base interactions energy: -55.510 where: short stacking energy: -25.273 Base-Backbone interact. energy: -0.055 local terms energy: -32.460065 where: bonds (distance) C4'-P energy: -6.230 bonds (distance) P-C4' energy: -5.560 flat angles C4'-P-C4' energy: -6.843 flat angles P-C4'-P energy: -6.357 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -105.559083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.559083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.570223 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -28.811 Base-Backbone interact. energy: -0.381 local terms energy: -34.245512 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -7.836 flat angles C4'-P-C4' energy: -5.741 flat angles P-C4'-P energy: -3.321 tors. eta vs tors. theta energy: -9.288 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -106.956333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.956333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956333 (E_RNA) where: Base-Base interactions energy: -69.402 where: short stacking energy: -29.287 Base-Backbone interact. energy: -0.119 local terms energy: -37.435246 where: bonds (distance) C4'-P energy: -6.885 bonds (distance) P-C4' energy: -7.484 flat angles C4'-P-C4' energy: -7.594 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -105.640828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.640828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.747892 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.159 local terms energy: -35.622099 where: bonds (distance) C4'-P energy: -7.258 bonds (distance) P-C4' energy: -8.010 flat angles C4'-P-C4' energy: -7.536 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -9.151 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: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -103.497492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497492 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -27.585 Base-Backbone interact. energy: -0.652 local terms energy: -33.469395 where: bonds (distance) C4'-P energy: -6.524 bonds (distance) P-C4' energy: -8.429 flat angles C4'-P-C4' energy: -8.153 flat angles P-C4'-P energy: -1.227 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -105.000545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000545 (E_RNA) where: Base-Base interactions energy: -69.863 where: short stacking energy: -30.343 Base-Backbone interact. energy: -0.607 local terms energy: -34.531039 where: bonds (distance) C4'-P energy: -6.906 bonds (distance) P-C4' energy: -6.389 flat angles C4'-P-C4' energy: -7.091 flat angles P-C4'-P energy: -5.263 tors. eta vs tors. theta energy: -8.883 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: 6, replica: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -105.076851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.076851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.090308 (E_RNA) where: Base-Base interactions energy: -69.240 where: short stacking energy: -29.204 Base-Backbone interact. energy: -1.664 local terms energy: -34.185665 where: bonds (distance) C4'-P energy: -6.739 bonds (distance) P-C4' energy: -6.904 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -5.346 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -97.519297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.519297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.540636 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -21.980 Base-Backbone interact. energy: -0.008 local terms energy: -31.915740 where: bonds (distance) C4'-P energy: -6.826 bonds (distance) P-C4' energy: -6.042 flat angles C4'-P-C4' energy: -8.249 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -92.382515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.382515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.406633 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -24.625 Base-Backbone interact. energy: -0.654 local terms energy: -30.844802 where: bonds (distance) C4'-P energy: -5.754 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -5.237 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -98.776982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.776982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793165 (E_RNA) where: Base-Base interactions energy: -64.202 where: short stacking energy: -25.089 Base-Backbone interact. energy: -0.464 local terms energy: -34.126424 where: bonds (distance) C4'-P energy: -8.333 bonds (distance) P-C4' energy: -8.870 flat angles C4'-P-C4' energy: -7.085 flat angles P-C4'-P energy: -3.633 tors. eta vs tors. theta energy: -6.206 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -90.454037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.454037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.463762 (E_RNA) where: Base-Base interactions energy: -55.587 where: short stacking energy: -21.407 Base-Backbone interact. energy: -1.078 local terms energy: -33.799131 where: bonds (distance) C4'-P energy: -5.556 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -7.065 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -8.295 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1270623 moves confirmed later: 1422887 all moves confirmed: 2693510 percent of confirmed moves: 1.683444 current total energy: -95.528667 recalc. total energy: -95.528667 replica 1 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 1393155 moves confirmed later: 1572375 all moves confirmed: 2965530 percent of confirmed moves: 1.853456 current total energy: -87.404069 recalc. total energy: -87.404069 replica 3 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 1383804 moves confirmed later: 1557252 all moves confirmed: 2941056 percent of confirmed moves: 1.838160 current total energy: -77.950624 recalc. total energy: -77.950624 replica 4 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 1268445 moves confirmed later: 1413969 all moves confirmed: 2682414 percent of confirmed moves: 1.676509 current total energy: -75.363886 recalc. total energy: -75.363886 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 1347498 moves confirmed later: 1510892 all moves confirmed: 2858390 percent of confirmed moves: 1.786494 current total energy: -78.083736 recalc. total energy: -78.083736 replica 6 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 1300080 moves confirmed later: 1456303 all moves confirmed: 2756383 percent of confirmed moves: 1.722739 current total energy: -71.874137 recalc. total energy: -71.874137 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 1343499 moves confirmed later: 1503496 all moves confirmed: 2846995 percent of confirmed moves: 1.779372 current total energy: -50.377933 recalc. total energy: -50.377933 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 1301795 moves confirmed later: 1459866 all moves confirmed: 2761661 percent of confirmed moves: 1.726038 current total energy: -77.528125 recalc. total energy: -77.528125 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 1363691 moves confirmed later: 1534987 all moves confirmed: 2898678 percent of confirmed moves: 1.811674 current total energy: -68.137548 recalc. total energy: -68.137548 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 1295870 moves confirmed later: 1449104 all moves confirmed: 2744974 percent of confirmed moves: 1.715609 current total energy: -65.735609 recalc. total energy: -65.735609 out arg RESULTS//1/Tetraloop_10_steps-f7a21b31_01 Time of doing 1600000 iterations: 145.141 seconds